Beware of Docking!

LIBSVM: A library for support vector machines

Chang, C.-C., & Lin, C.-J. (2011) · ACM Transactions on Intelligent Systems and Technology · doi:10.1145/1961189.1961199 · Cited by 40,918 · see citing works

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Trott, O., & Olson, A. J. (2010) · Journal of Computational Chemistry · doi:10.1002/jcc.21334 · Cited by 38,412 · see citing works

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S., & Olson, A. J. (2009) · Journal of Computational Chemistry · doi:10.1002/jcc.21256 · Cited by 25,745 · see citing works

Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

Friesner, R. A., Banks, J. L., Murphy, R. B., Halgren, T. A., Klicic, J. J., Mainz, D. T., Repasky, M. P., Knoll, E. H., Shelley, M., Perry, J. K., et al. (2004) · Journal of Medicinal Chemistry · doi:10.1021/jm0306430 · Cited by 10,057 · see citing works

Bayesian network classifiers

Friedman, N., Geiger, D., & Goldszmidt, M. (1997) · Machine Learning · doi:10.1023/a:1007465528199 · Cited by 4,742 · see citing works

Stereochemistry of polypeptide chain configurations

Ramachandran, G. N., Ramakrishnan, C., & Sasisekharan, V. (1963) · Journal of Molecular Biology · doi:10.1016/s0022-2836(63)80023-6 · Cited by 3,549 · see citing works

HADDOCK:  A Protein−Protein Docking Approach Based on Biochemical or Biophysical Information

Dominguez, C., Boelens, R., & Bonvin, A. M. J. J. (2003) · Journal of the American Chemical Society · doi:10.1021/ja026939x · Cited by 3,187 · see citing works

Improved protein–ligand docking using GOLD

Verdonk, M. L., Cole, J. C., Hartshorn, M. J., Murray, C. W., & Taylor, R. D. (2003) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.10465 · Cited by 3,073 · see citing works

PatchDock and SymmDock: servers for rigid and symmetric docking

Schneidman-Duhovny, D., Inbar, Y., Nussinov, R., & Wolfson, H. J. (2005) · Nucleic Acids Research · doi:10.1093/nar/gki481 · Cited by 3,018 · see citing works

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

Seeliger, D., & de Groot, B. L. (2010) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-010-9352-6 · Cited by 2,648 · see citing works

MolDock: A New Technique for High-Accuracy Molecular Docking

Thomsen, R., & Christensen, M. H. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm051197e · Cited by 2,337 · see citing works

Computational Methods in Drug Discovery

Sliwoski, G. R., Kothiwale, S., Meiler, J., & Lowe, E. W. (2013) · Pharmacological Reviews · doi:10.1124/pr.112.007336 · Cited by 2,226 · see citing works

Epik: a software program for pK a prediction and protonation state generation for drug-like molecules

Shelley, J. C., Cholleti, A., Frye, L. L., Greenwood, J. R., Timlin, M. R., & Uchimaya, M. (2007) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-007-9133-z · Cited by 2,091 · see citing works

SwissDock, a protein-small molecule docking web service based on EADock DSS

Grosdidier, A., Zoete, V., & Michielin, O. (2011) · Nucleic Acids Research · doi:10.1093/nar/gkr366 · Cited by 1,950 · see citing works

ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation

Abagyan, R., Totrov, M., & Kuznetsov, D. (1994) · Journal of Computational Chemistry · doi:10.1002/jcc.540150503 · Cited by 1,667 · see citing works

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

Jones, G., Willett, P., & Glen, R. C. (1995) · Journal of Molecular Biology · doi:10.1016/s0022-2836(95)80037-9 · Cited by 1,548 · see citing works

Increasing the precision of comparative models with YASARA NOVA—a self‐parameterizing force field

Krieger, E., Koraimann, G., & Vriend, G. (2002) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.10104 · Cited by 1,519 · see citing works

Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

Korb, O., Stützle, T., & Exner, T. E. (2009) · Journal of Chemical Information and Modeling · doi:10.1021/ci800298z · Cited by 1,358 · see citing works

Automated docking of substrates to proteins by simulated annealing

Goodsell, D. S., & Olson, A. J. (1990) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.340080302 · Cited by 1,288 · see citing works

Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery

Vilar, S., Cozza, G., & Moro, S. (2008) · Current Topics in Medicinal Chemistry · doi:10.2174/156802608786786624 · Cited by 1,200 · see citing works

A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach

Muegge, I., & Martin, Y. C. (1999) · Journal of Medicinal Chemistry · doi:10.1021/jm980536j · Cited by 1,008 · see citing works

LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites

Venkatachalam, C. M., Jiang, X., Oldfield, T. J., & Waldman, M. (2002) · Journal of Molecular Graphics and Modelling · doi:10.1016/s1093-3263(02)00164-x · Cited by 1,005 · see citing works

PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach

Liu, X., Ouyang, S., Yu, B., Liu, Y., Huang, K., Gong, J., Zheng, S., Li, Z., Li, H., & Jiang, H. (2010) · Nucleic Acids Research · doi:10.1093/nar/gkq300 · Cited by 977 · see citing works

Influential Observations, High Leverage Points, and Outliers in Linear Regression

Chatterjee, S., & Hadi, A. S. (1986) · Statistical Science · doi:10.1214/ss/1177013622 · Cited by 842 · see citing works

TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico

Chen, C. Y. (2011) · PLoS ONE · doi:10.1371/journal.pone.0015939 · Cited by 807 · see citing works

Automated analysis of interatomic contacts in proteins.

Sobolev, V. M., Sorokin, A., Prilusky, J., Abola, E. E., & Edelman, M. (1999) · Bioinformatics · doi:10.1093/bioinformatics/15.4.327 · Cited by 801 · see citing works

FRED Pose Prediction and Virtual Screening Accuracy

McGann, M. R. (2011) · Journal of Chemical Information and Modeling · doi:10.1021/ci100436p · Cited by 772 · see citing works

DOCK 6: Combining techniques to model RNA–small molecule complexes

Lang, P. T., Brozell, S. R., Mukherjee, S., Pettersen, E. F., Meng, E. C., Thomas, V., Rizzo, R. C., Case, D. A., James, T. L., & Kuntz, I. D. (2009) · RNA · doi:10.1261/rna.1563609 · Cited by 747 · see citing works

GEMDOCK: A generic evolutionary method for molecular docking

Yang, J., & Chen, C. (2004) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.20035 · Cited by 688 · see citing works

Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming

Gehlhaar, D. K., Verkhivker, G. M., Rejto, P. A., Sherman, C. J., Fogel, D. R., Fogel, L. J., & Freer, S. T. (1995) · Chemistry & Biology · doi:10.1016/1074-5521(95)90050-0 · Cited by 684 · see citing works

Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock

Bikádi, Z., & Hazai, E. (2009) · Journal of Cheminformatics · doi:10.1186/1758-2946-1-15 · Cited by 671 · see citing works

Computer-aided drug design platform using PyMOL

Lill, M. A., & Danielson, M. L. (2010) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-010-9395-8 · Cited by 648 · see citing works

Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities

Jain, A. N. (1996) · Journal of Computer-Aided Molecular Design · doi:10.1007/bf00124474 · Cited by 609 · see citing works

Prediction of ‘drug-likeness’

Walters, W. P., & Murcko, M. A. (2002) · Advanced Drug Delivery Reviews · doi:10.1016/s0169-409x(02)00003-0 · Cited by 441 · see citing works

ZINCPharmer: pharmacophore search of the ZINC database

Koes, D. R., & Camacho, C. J. (2012) · Nucleic Acids Research · doi:10.1093/nar/gks378 · Cited by 436 · see citing works

Prediction of binding constants of protein ligands: A fast method for the prioritization of hits obtained from de novo design or 3D database search programs

Böhm, H. (1998) · Journal of Computer-Aided Molecular Design · doi:10.1023/a:1007999920146 · Cited by 431 · see citing works

Comparison of Topological, Shape, and Docking Methods in Virtual Screening

McGaughey, G. B., Sheridan, R. P., Bayly, C. I., Culberson, J. C., Kreatsoulas, C., Lindsley, S. R., Maiorov, V. N., Truchon, J., & Cornell, W. D. (2007) · Journal of Chemical Information and Modeling · doi:10.1021/ci700052x · Cited by 418 · see citing works

Rosetta FlexPepDock web server—high resolution modeling of peptide–protein interactions

London, N., Raveh, B., Cohen, E., Fathi, G., & Schueler‐Furman, O. (2011) · Nucleic Acids Research · doi:10.1093/nar/gkr431 · Cited by 404 · see citing works

A genetic algorithm for flexible molecular overlay and pharmacophore elucidation

Jones, G., Willett, P., & Glen, R. C. (1995) · Journal of Computer-Aided Molecular Design · doi:10.1007/bf00124324 · Cited by 392 · see citing works

LigScore: a novel scoring function for predicting binding affinities

Krammer, A., Kirchhoff, P. D., Jiang, X., Venkatachalam, C. M., & Waldman, M. (2004) · Journal of Molecular Graphics and Modelling · doi:10.1016/j.jmgm.2004.11.007 · Cited by 383 · see citing works

Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites

Welch, W. H., Ruppert, J., & Jain, A. N. (1996) · Chemistry & Biology · doi:10.1016/s1074-5521(96)90093-9 · Cited by 366 · see citing works

NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function

Durrant, J. D., & McCammon, J. A. (2011) · Journal of Chemical Information and Modeling · doi:10.1021/ci2003889 · Cited by 361 · see citing works

Computational design of antibody-affinity improvement beyond in vivo maturation

Lippow, S. M., Wittrup, K. D., & Tidor, B. (2007) · Nature Biotechnology · doi:10.1038/nbt1336 · Cited by 342 · see citing works

Atomic-Level Protein Structure Refinement Using Fragment-Guided Molecular Dynamics Conformation Sampling

Zhang, J., Yu, L., & Zhang, Y. (2011) · Structure · doi:10.1016/j.str.2011.09.022 · Cited by 332 · see citing works

Efficient overlay of small organic molecules using 3D pharmacophores

Wolber, G., Dornhofer, A. A., & Langer, T. (2006) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-006-9078-7 · Cited by 317 · see citing works

Automated Docking Screens: A Feasibility Study

Irwin, J. J., Shoichet, B. K., Mysinger, M. M., Huang, N., Colizzi, F., Wassam, P., & Cao, Y. (2009) · Journal of Medicinal Chemistry · doi:10.1021/jm9006966 · Cited by 288 · see citing works

Surflex-Dock: Docking benchmarks and real-world application

Spitzer, R., & Jain, A. N. (2012) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-011-9533-y · Cited by 284 · see citing works

FLOG: A system to select ?quasi-flexible? ligands complementary to a receptor of known three-dimensional structure

Miller, M. D., Kearsley, S. K., Underwood, D. J., & Sheridan, R. P. (1994) · Journal of Computer-Aided Molecular Design · doi:10.1007/bf00119865 · Cited by 281 · see citing works

Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery

Pérot, S., Spérandio, O., Miteva, M. A., Camproux, A., & Villoutreix, B. O. (2010) · Drug Discovery Today · doi:10.1016/j.drudis.2010.05.015 · Cited by 277 · see citing works

Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand Binding

Tirado‐Rives, J., & Jorgensen, W. L. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm060763i · Cited by 270 · see citing works

Refinement of protein structure homology models via long, all‐atom molecular dynamics simulations

Raval, A., Piana, S., Eastwood, M. P., Dror, R. O., & Shaw, D. E. (2012) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.24098 · Cited by 255 · see citing works

Molecular docking and ligand specificity in fragment-based inhibitor discovery

Chen, Y., & Shoichet, B. K. (2009) · Nature Chemical Biology · doi:10.1038/nchembio.155 · Cited by 252 · see citing works

eHiTS: A new fast, exhaustive flexible ligand docking system

Zsoldos, Z., Reid, D., Simon, A., Sadjad, S. B., & Johnson, A. P. (2006) · Journal of Molecular Graphics and Modelling · doi:10.1016/j.jmgm.2006.06.002 · Cited by 249 · see citing works

Consensus scoring for protein–ligand interactions

Fehér, M. (2006) · Drug Discovery Today · doi:10.1016/j.drudis.2006.03.009 · Cited by 232 · see citing works

Lead Finder: An Approach To Improve Accuracy of Protein−Ligand Docking, Binding Energy Estimation, and Virtual Screening

Stroganov, O. V., Novikov, F. N., Stroylov, V. S., Kulkov, V., & Chilov, G. G. (2008) · Journal of Chemical Information and Modeling · doi:10.1021/ci800166p · Cited by 227 · see citing works

A multiple‐start Monte Carlo docking method

Hart, T. N., & Read, R. J. (1992) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.340130304 · Cited by 227 · see citing works

Docking Ligands into Flexible and Solvated Macromolecules. 1. Development and Validation of FITTED 1.0

Corbeil, C. R., Englebienne, P., & Moitessier, N. (2007) · Journal of Chemical Information and Modeling · doi:10.1021/ci6002637 · Cited by 215 · see citing works

EADock: Docking of small molecules into protein active sites with a multiobjective evolutionary optimization

Grosdidier, A., Zoete, V., & Michielin, O. A. (2007) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.21367 · Cited by 208 · see citing works

Rosetta Ligand Docking with Flexible XML Protocols

Lemmon, G., & Meiler, J. (2011) · Methods in molecular biology · doi:10.1007/978-1-61779-465-0_10 · Cited by 203 · see citing works

Synthesis of Tamiflu and its Phosphonate Congeners Possessing Potent Anti-Influenza Activity

Shie, J., Fang, J., Wang, S., Tsai, K., Cheng, Y. E., Yang, A., Hsiao, S.-C., Su, C., & Wong, C. (2007) · Journal of the American Chemical Society · doi:10.1021/ja073992i · Cited by 200 · see citing works

ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential

Vainio, M. J., Puranen, J. S., & Johnson, M. S. (2009) · Journal of Chemical Information and Modeling · doi:10.1021/ci800315d · Cited by 197 · see citing works

Modelling three-dimensional protein structures for applications in drug design

Schmidt, T., Bergner, A., & Schwede, T. F. (2013) · Drug Discovery Today · doi:10.1016/j.drudis.2013.10.027 · Cited by 187 · see citing works

DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets

Cereto‐Massagué, A., Guasch, L., Valls, C., Mulero, M., Pujadas, G., & Garcı́a-Vallvé, S. (2012) · Bioinformatics · doi:10.1093/bioinformatics/bts249 · Cited by 180 · see citing works

A Flexible Approach to Induced Fit Docking

Nabuurs, S. B., Wagener, M., & de Vlieg, J. (2007) · Journal of Medicinal Chemistry · doi:10.1021/jm070593p · Cited by 179 · see citing works

Aglycosylated immunoglobulin G 1 variants productively engage activating Fc receptors

Sazinsky, S. L., Ott, R. G., Silver, N. W., Tidor, B., Ravetch, J. V., & Wittrup, K. D. (2008) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0809257105 · Cited by 177 · see citing works

PLATINUM: a web tool for analysis of hydrophobic/hydrophilic organization of biomolecular complexes

Pyrkov, T. V., Chugunov, A. O., Krylov, N. A., Nolde, D. E., & Efremov, R. G. (2009) · Bioinformatics · doi:10.1093/bioinformatics/btp111 · Cited by 174 · see citing works

SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening

Liu, X., Jiang, H., & Li, H. (2011) · Journal of Chemical Information and Modeling · doi:10.1021/ci200060s · Cited by 173 · see citing works

Pharmer: Efficient and Exact Pharmacophore Search

Koes, D. R., & Camacho, C. J. (2011) · Journal of Chemical Information and Modeling · doi:10.1021/ci200097m · Cited by 172 · see citing works

idTarget: a web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-and-conquer docking approach

Wang, J.-C., Chu, P.-Y., Chen, C., & Lin, J. (2012) · Nucleic Acids Research · doi:10.1093/nar/gks496 · Cited by 171 · see citing works

Chemically Advanced Template Search (CATS) for Scaffold‐Hopping and Prospective Target Prediction for ‘Orphan’ Molecules

Reutlinger, M., Koch, C. P., Reker, D., et al. (2013) · Molecular Informatics · doi:10.1002/minf.201200141 · Cited by 166 · see citing works

Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Severe Acute Respiratory Syndrome Coronavirus Main Protease

Lu, I.-L., Mahindroo, N., Liang, P., Peng, Y., Kuo, C., Tsai, K., Hsieh, H., Chao, Y., & Wu, S. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm060207o · Cited by 162 · see citing works

Essential considerations for using protein–ligand structures in drug discovery

Warren, G. L., Do, T. D., Kelley, B. P., Nicholls, A. O., & Warren, S. D. (2012) · Drug Discovery Today · doi:10.1016/j.drudis.2012.06.011 · Cited by 161 · see citing works

Comparison and Druggability Prediction of Protein–Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes

Desaphy, J., Azdimousa, K., Kellenberger, E., & Rognan, D. (2012) · Journal of Chemical Information and Modeling · doi:10.1021/ci300184x · Cited by 155 · see citing works

Turning a protein kinase on or off from a single allosteric site via disulfide trapping

Sadowsky, J., Burlingame, M. A., Wolan, D. W., McClendon, C. L., Jacobson, M. P., & Wells, J. A. (2011) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1102376108 · Cited by 155 · see citing works

Combinatorial Library Design Using a Multiobjective Genetic Algorithm

Gillet, V. J., Khatib, W., Willett, P., Fleming, P. J., & Green, D. V. S. (2002) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci010375j · Cited by 149 · see citing works

e-LEA3D: a computational-aided drug design web server

Douguet, D. (2010) · Nucleic Acids Research · doi:10.1093/nar/gkq322 · Cited by 147 · see citing works

ASEDock-Docking Based on Alpha Spheres and Excluded Volumes

Goto, J.-I., Kataoka, R., Muta, H., & Hirayama, N. (2008) · Journal of Chemical Information and Modeling · doi:10.1021/ci700352q · Cited by 145 · see citing works

Flexible Docking and Design

Rosenfeld, R., Vajda, S., & DeLisi, C. (1995) · Annual Review of Biophysics and Biomolecular Structure · doi:10.1146/annurev.bb.24.060195.003333 · Cited by 145 · see citing works

Novel Approach for Efficient Pharmacophore-Based Virtual Screening: Method and Applications

Dror, O., Schneidman‐Duhovny, D., Inbar, Y., et al. (2009) · Journal of Chemical Information and Modeling · doi:10.1021/ci900263d · Cited by 144 · see citing works

Discovery of new enzymes and metabolic pathways by using structure and genome context

Zhao, S., Kumar, R., Sakai, A., et al. (2013) · Nature · doi:10.1038/nature12576 · Cited by 140 · see citing works

ParDOCK: An All Atom Energy Based Monte Carlo Docking Protocol for Protein-Ligand Complexes

Gupta, A. D., Sharma, P., & Jayaram, B. (2007) · Protein and Peptide Letters · doi:10.2174/092986607781483831 · Cited by 140 · see citing works

How to Improve Docking Accuracy of AutoDock4.2: A Case Study Using Different Electrostatic Potentials

Hou, X., Du, J., Zhang, J., Du, L., Fang, H., & Li, M. (2012) · Journal of Chemical Information and Modeling · doi:10.1021/ci300417y · Cited by 138 · see citing works

iScreen: world’s first cloud-computing web server for virtual screening and de novo drug design based on TCM database@Taiwan

Tsai, T.-Y., Chang, K.-W., & Chen, C. Y. (2011) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-011-9438-9 · Cited by 135 · see citing works

MS-DOCK: Accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening

Sauton, N., Lagorce, D., Villoutreix, B. O., & Miteva, M. A. (2008) · BMC Bioinformatics · doi:10.1186/1471-2105-9-184 · Cited by 132 · see citing works

Rational Automatic Search Method for Stable Docking Models of Protein and Ligand

Mizutani, M., Tomioka, N., & Itai, A. (1994) · Journal of Molecular Biology · doi:10.1006/jmbi.1994.1656 · Cited by 130 · see citing works

Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 1. Models without Explicit Constrained Water

Cozzini, P., Fornabaio, M., Marabotti, A., Abraham, D. J., Kellogg, G. E., & Mozzarelli, A. (2002) · Journal of Medicinal Chemistry · doi:10.1021/jm0200299 · Cited by 130 · see citing works

Evaluating the Substrate-Envelope Hypothesis: Structural Analysis of Novel HIV-1 Protease Inhibitors Designed To Be Robust against Drug Resistance

Nalam, M. N. L., Ali, A., Altman, M. D., Reddy, G. S., Chellappan, S., Kairys, V., Özen, A., Cao, H., Gilson, M. K., Tidor, B., et al. (2010) · Journal of Virology · doi:10.1128/jvi.02531-09 · Cited by 120 · see citing works

HIV-1 Protease Inhibitors from Inverse Design in the Substrate Envelope Exhibit Subnanomolar Binding to Drug-Resistant Variants

Altman, M. D., Ali, A., Reddy, G. S., Nalam, M. N. L., Anjum, S. G., Cao, H., Chellappan, S., Kairys, V., Fernandes, M. X., Gilson, M. K., et al. (2008) · Journal of the American Chemical Society · doi:10.1021/ja076558p · Cited by 115 · see citing works

FLIPDock: Docking flexible ligands into flexible receptors

Zhao, Y., & Sanner, M. F. (2007) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.21423 · Cited by 115 · see citing works

Accurate conformation‐dependent molecular electrostatic potentials for high‐throughput in silico drug discovery

Puranen, J. S., Vainio, M. J., & Johnson, M. S. (2009) · Journal of Computational Chemistry · doi:10.1002/jcc.21460 · Cited by 110 · see citing works

EUDOC: a computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases

Pang, Y., Perola, E., Xu, K., & Prendergast, F. G. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1129 · Cited by 106 · see citing works

Computational methods for drug design and discovery: focus on China

Zheng, M., Liu, X., Xu, Y., Li, H., Luo, C., & Jiang, H. (2013) · Trends in Pharmacological Sciences · doi:10.1016/j.tips.2013.08.004 · Cited by 100 · see citing works

Prediction and assignment of function for a divergent N-succinyl amino acid racemase

Song, L., Kalyanaraman, C., Федоров, А. А., et al. (2007) · Nature Chemical Biology · doi:10.1038/nchembio.2007.11 · Cited by 99 · see citing works

Efficient electrostatic solvation model for protein-fragment docking

Majeux, N., Scarsi, M., & Caflisch, A. (2000) · Proteins Structure Function and Bioinformatics · doi:10.1002/1097-0134(20010201)42:2 · Cited by 97 · see citing works

A Practical Synthesis of Zanamivir Phosphonate Congeners with Potent Anti-influenza Activity

Shie, J., Fang, J., Lai, P., Wen, W., Wang, S., Cheng, Y. E., Tsai, K., Yang, A., & Wong, C. (2011) · Journal of the American Chemical Society · doi:10.1021/ja207892q · Cited by 95 · see citing works

A novel small molecule RAD51 inactivator overcomes imatinib‐resistance in chronic myeloid leukaemia

Zhu, J., Zhou, L., Wu, G., Koenig, H., Lin, X., Li, G., Qiu, X., Chen, C., Hu, C., Goldblatt, E. M., et al. (2013) · EMBO Molecular Medicine · doi:10.1002/emmm.201201760 · Cited by 94 · see citing works

DOVIS: an implementation for high-throughput virtual screening using AutoDock

Zhang, S., Kumar, K., Jiang, X., et al. (2008) · BMC Bioinformatics · doi:10.1186/1471-2105-9-126 · Cited by 94 · see citing works

VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers

Ellingson, S. R., Smith, J. C., & Baudry, J. Y. (2013) · Journal of Computational Chemistry · doi:10.1002/jcc.23367 · Cited by 90 · see citing works

Automatic and Efficient Decomposition of Two-Dimensional Structures of Small Molecules for Fragment-Based High-Throughput Docking

Kolb, P., & Caflisch, A. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm060838i · Cited by 89 · see citing works

Design, synthesis, and evaluation of trifluoromethyl ketones as inhibitors of SARS-CoV 3CL protease

Shao, Y.-M., Yang, W., Kuo, T., Tsai, K., Lin, C., Yang, A., Liang, P., & Wong, C. (2008) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2008.02.040 · Cited by 88 · see citing works

GalaxyDock2: Protein–ligand docking using beta‐complex and global optimization

Shin, W., Kim, J., Kim, D., & Seok, C. (2013) · Journal of Computational Chemistry · doi:10.1002/jcc.23438 · Cited by 88 · see citing works

Prediction of function for the polyprenyl transferase subgroup in the isoprenoid synthase superfamily

Wallrapp, F. H., Pan, J.-J., Ramamoorthy, G., Almonacid, D. E., Hillerich, B., Seidel, R. D., III, Patskovsky, Y., Babbitt, P. C., Almo, S. C., Jacobson, M. P., et al. (2013) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1300632110 · Cited by 84 · see citing works

BSP‐SLIM: A blind low‐resolution ligand‐protein docking approach using predicted protein structures

Lee, H. S., & Zhang, Y. (2011) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.23165 · Cited by 80 · see citing works

How to design a drug for the disordered proteins?

Chen, C. Y., & Tou, W. I. (2013) · Drug Discovery Today · doi:10.1016/j.drudis.2013.04.008 · Cited by 78 · see citing works

FINDSITELHM: A Threading-Based Approach to Ligand Homology Modeling

Bryliński, M., & Skolnick, J. (2009) · PLoS Computational Biology · doi:10.1371/journal.pcbi.1000405 · Cited by 78 · see citing works

GalaxyDock: Protein–Ligand Docking with Flexible Protein Side-chains

Shin, W., & Seok, C. (2012) · Journal of Chemical Information and Modeling · doi:10.1021/ci300342z · Cited by 76 · see citing works

Defining Cdk5 Ligand Chemical Space with Small Molecule Inhibitors of Tau Phosphorylation

Ahn, J. S., Radhakrishnan, M. L., Mapelli, M., Choi, S., Tidor, B., Cuny, G. D., Musacchio, A., Yeh, L.-A., & Kosik, K. S. (2005) · Chemistry & Biology · doi:10.1016/j.chembiol.2005.05.011 · Cited by 75 · see citing works

GlamDock: Development and Validation of a New Docking Tool on Several Thousand Protein−Ligand Complexes

Tietze, S., & Apostolakis, J. (2007) · Journal of Chemical Information and Modeling · doi:10.1021/ci7001236 · Cited by 74 · see citing works

Systems Biology Brings New Dimensions for Structure-Based Drug Design

Pei, J., Yin, N., Ma, X., & Lai, L. (2014) · Journal of the American Chemical Society · doi:10.1021/ja504810z · Cited by 74 · see citing works

Statistical Potential for Modeling and Ranking of Protein–Ligand Interactions

Fan, H., Schneidman‐Duhovny, D., Irwin, J. J., Dong, G. Q., Shoichet, B. K., & Šali, A. (2011) · Journal of Chemical Information and Modeling · doi:10.1021/ci200377u · Cited by 73 · see citing works

Weighted Equation and Rules—A Novel Concept for Evaluating Protein-Ligand Interaction

Chen, C. Y. (2009) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2009.10507315 · Cited by 72 · see citing works

Discovery of a Novel Family of SARS-CoV Protease Inhibitors by Virtual Screening and 3D-QSAR Studies

Tsai, K., Chen, S., Liang, P., Lu, I.-L., Mahindroo, N., Hsieh, H., Chao, Y., Liu, L., Liu, D., Lien, W., et al. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm050852f · Cited by 71 · see citing works

Fragment-Based Flexible Ligand Docking by Evolutionary Optimization

Budin, N., Majeux, N., & Caflisch, A. (2001) · Biological Chemistry · doi:10.1515/bc.2001.168 · Cited by 69 · see citing works

Drug Design for Neuropathic Pain Regulation from Traditional Chinese Medicine

Tou, W. I., Chang, S., Lee, C.-C., & Chen, C. Y. (2013) · Scientific Reports · doi:10.1038/srep00844 · Cited by 65 · see citing works

iSMART: An Integrated Cloud Computing Web Server for Traditional Chinese Medicine for Online Virtual Screening,de novoEvolution and Drug Design

Chang, K., Tsai, T.-Y., Chen, K., et al. (2011) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/073911011010524988 · Cited by 65 · see citing works

Swimming into peptidomimetic chemical space using pepMMsMIMIC

Floris, M., Masciocchi, J., Fanton, M., et al. (2011) · Nucleic Acids Research · doi:10.1093/nar/gkr287 · Cited by 65 · see citing works

Automatic modeling of mammalian olfactory receptors and docking of odorants

Launay, G., Télétchéa, S., Wade, S. F., Pajot-Augy, E., Gibrat, J.-F., & Sanz, G. (2012) · Protein Engineering Design and Selection · doi:10.1093/protein/gzs037 · Cited by 64 · see citing works

A Novel Integrated Framework and Improved Methodology of Computer-Aided Drug Design

Chen, C. Y. (2013) · Current Topics in Medicinal Chemistry · doi:10.2174/1568026611313090002 · Cited by 64 · see citing works

FINDSITE comb : A Threading/Structure-Based, Proteomic-Scale Virtual Ligand Screening Approach

Zhou, H., & Skolnick, J. (2012) · Journal of Chemical Information and Modeling · doi:10.1021/ci300510n · Cited by 63 · see citing works

Analogs of zanamivir with modified C4-substituents as the inhibitors against the group-1 neuraminidases of influenza viruses

Wen, W., Wang, S., Tsai, K., Cheng, Y. E., Yang, A., Fang, J., & Wong, C. (2010) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2010.04.010 · Cited by 59 · see citing works

Design of Mutation‐resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis

Chellappan, S., Reddy, G. S., Ali, A., et al. (2007) · Chemical Biology & Drug Design · doi:10.1111/j.1747-0285.2007.00514.x · Cited by 58 · see citing works

Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity Searching

Abrahamian, E., Fox, P. C., Nærum, L., et al. (2003) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci025595r · Cited by 54 · see citing works

Homology modeling and metabolism prediction of human carboxylesterase-2 using docking analyses by GriDock: a parallelized tool based on AutoDock 4.0

Vistoli, G., Pedretti, A., Mazzolari, A., et al. (2010) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-010-9373-1 · Cited by 53 · see citing works

Computational design and experimental study of tighter binding peptides to an inactivated mutant of HIV‐1 protease

Altman, M. D., Nalivaika, E. A., Prabu-Jeyabalan, M., et al. (2007) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.21514 · Cited by 52 · see citing works

Substrate and Inhibitor-induced Dimerization and Cooperativity in Caspase-1 but Not Caspase-3

Datta, D., McClendon, C. L., Jacobson, M. P., et al. (2013) · Journal of Biological Chemistry · doi:10.1074/jbc.m112.426460 · Cited by 51 · see citing works

GFscore: a general nonlinear consensus scoring function for high-throughput docking.

Betzi, S., Suhre, K., Chétrit, B., Guerlesquin, F., & Morelli, X. (2006) · Journal of Chemical Information and Modeling · doi:10.1021/ci0600758 · Cited by 51 · see citing works

ParaDockS : A Framework for Molecular Docking with Population-Based Metaheuristics

Meier, R., Pippel, M., Brandt, F., Sippl, W., & Baldauf, C. (2010) · Journal of Chemical Information and Modeling · doi:10.1021/ci900467x · Cited by 51 · see citing works

Design, Synthesis, and Biological and Structural Evaluations of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance

Parai, M. K., Huggins, D. J., Cao, H., et al. (2012) · Journal of Medicinal Chemistry · doi:10.1021/jm300238h · Cited by 49 · see citing works

AutoClickChem: Click Chemistry in Silico

Durrant, J. D., & McCammon, J. A. (2012) · PLoS Computational Biology · doi:10.1371/journal.pcbi.1002397 · Cited by 48 · see citing works

In silico pharmacology suggests ginger extracts may reduce stroke risks

Chang, T.-T., Chen, K., Chang, K.-W., et al. (2011) · Molecular BioSystems · doi:10.1039/c1mb05228d · Cited by 48 · see citing works

The Molecular Basis of Species-Specific Ligand Activation of Trace Amine-Associated Receptor 1 (TAAR 1 )

Tan, E. S., Naylor, J. C., Groban, E. S., et al. (2009) · ACS Chemical Biology · doi:10.1021/cb800304d · Cited by 46 · see citing works

Graph-Based Molecular Alignment (GMA)

Marialke, J., Körner, R., Tietze, S., & Apostolakis, J. (2007) · Journal of Chemical Information and Modeling · doi:10.1021/ci600387r · Cited by 45 · see citing works

High quality binding modes in docking ligands to proteins

Gorelik, B., & Goldblum, A. (2007) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.21847 · Cited by 45 · see citing works

Improving Docking Accuracy through Molecular Mechanics Generalized Born Optimization and Scoring

Lee, M. R., & Sun, Y. (2007) · Journal of Chemical Theory and Computation · doi:10.1021/ct6003406 · Cited by 44 · see citing works

Toward Deciphering the Code to Aminergic G Protein-Coupled Receptor Drug Design

Tan, E. S., Groban, E. S., Jacobson, M. P., et al. (2008) · Chemistry & Biology · doi:10.1016/j.chembiol.2008.03.004 · Cited by 44 · see citing works

Bioactivity-guided screening identifies pheophytin a as a potent anti-hepatitis C virus compound from Lonicera hypoglauca Miq.

Wang, S., Tseng, C., Tsai, K., et al. (2009) · Biochemical and Biophysical Research Communications · doi:10.1016/j.bbrc.2009.05.043 · Cited by 44 · see citing works

Investigation of the Proteolytic Functions of an Expanded Cercarial Elastase Gene Family in Schistosoma mansoni

Ingram, J. R., Rafi, S. B., Eroy-Reveles, A. A., et al. (2012) · PLoS neglected tropical diseases · doi:10.1371/journal.pntd.0001589 · Cited by 43 · see citing works

Rational Design of New Binding Specificity by Simultaneous Mutagenesis of Calmodulin and a Target Peptide

Green, D. F., Dennis, A. T., Fam, P. S., Tidor, B., & Jasanoff, A. (2006) · Biochemistry · doi:10.1021/bi060857u · Cited by 43 · see citing works

SiMMap: a web server for inferring site-moiety map to recognize interaction preferences between protein pockets and compound moieties

Chen, Y., Hsu, K., Lin, S.-R., et al. (2010) · Nucleic Acids Research · doi:10.1093/nar/gkq480 · Cited by 42 · see citing works

BetaDock: Shape-Priority Docking Method Based on Beta-Complex

Kim, D., Kim, C.-M., Won, C.-I., Kim, J., Ryu, J., Cho, Y., Lee, C., & Bhak, J. (2011) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2011.10507384 · Cited by 38 · see citing works

Design of improved protein inhibitors of HIV‐1 cell entry: Optimization of electrostatic interactions at the binding interface

Green, D. F., & Tidor, B. (2005) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.20540 · Cited by 38 · see citing works

BDT: an easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with AutoDock

Vaqué, M., Arola‐Arnal, A., Aliagas, C., et al. (2006) · Bioinformatics · doi:10.1093/bioinformatics/btl197 · Cited by 38 · see citing works

DockoMatic 2.0: High Throughput Inverse Virtual Screening and Homology Modeling

Bullock, C. W., Cornia, N., Jacob, R. B., Remm, A., Peavey, T., Weekes, K., Mallory, C., Oxford, J. T., McDougal, O. M., & Andersen, T. (2013) · Journal of Chemical Information and Modeling · doi:10.1021/ci400047w · Cited by 38 · see citing works

May disordered protein cause serious drug side effect?

Tou, W. I., & Chen, C. Y. (2013) · Drug Discovery Today · doi:10.1016/j.drudis.2013.10.020 · Cited by 37 · see citing works

Development of GlcNAc-Inspired Iminocyclitiols as Potent and Selective N -Acetyl-β-Hexosaminidase Inhibitors

Ho, C., Popat, S. D., Liu, T.-W., et al. (2010) · ACS Chemical Biology · doi:10.1021/cb100011u · Cited by 37 · see citing works

FINDSITEX: A Structure-Based, Small Molecule Virtual Screening Approach with Application to All Identified Human GPCRs

Zhou, H., & Skolnick, J. (2012) · Molecular Pharmaceutics · doi:10.1021/mp3000716 · Cited by 36 · see citing works

Delineation of Lipopolysaccharide (LPS)-binding Sites on Hemoglobin

Bahl, N., Du, R., Winarsih, I., Ho, B., Tucker‐Kellogg, L., Tidor, B., & Ding, J. L. (2011) · Journal of Biological Chemistry · doi:10.1074/jbc.m111.245472 · Cited by 35 · see citing works

Structure‐Based Design and Synthesis of Highly Potent SARS‐CoV 3CL Protease Inhibitors

Shao, Y., Yang, W., Peng, H., Hsu, M., Tsai, K., Kuo, T., Wang, A. H. ‐., Liang, P., Lin, C., Yang, A., et al. (2007) · ChemBioChem · doi:10.1002/cbic.200700254 · Cited by 34 · see citing works

MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters

Abreu, R. M. V., Froufe, H. J. C., Queiroz, M. J. R. P., et al. (2010) · Journal of Cheminformatics · doi:10.1186/1758-2946-2-10 · Cited by 32 · see citing works

Superimpose: a 3D structural superposition server

Bauer, R. A., Bourne, P. E., Formella, A., et al. (2008) · Nucleic Acids Research · doi:10.1093/nar/gkn285 · Cited by 32 · see citing works

Uroporphyrinogen Decarboxylase as a Potential Target for Specific Components of Traditional Chinese Medicine: A Virtual Screening and Molecular Dynamics Study

Tsou, Y.-A., Chen, K., Lin, H.-C., et al. (2012) · PLoS ONE · doi:10.1371/journal.pone.0050087 · Cited by 31 · see citing works

Similarity Based Docking

Marialke, J., Tietze, S., & Apostolakis, J. (2007) · Journal of Chemical Information and Modeling · doi:10.1021/ci700124r · Cited by 31 · see citing works

Molecular modeling, docking and ADMET studies towards development of novel Disopyramide analogs for potential inhibition of human voltage gated sodium channel proteins

Meraj, K., Mahto, M. K., Christina, N. B., Desai, N., Shahbazi, S., & Bhaskar, M. (2012) · Bioinformation · doi:10.6026/97320630081139 · Cited by 31 · see citing works

BioDrugScreen: a computational drug design resource for ranking molecules docked to the human proteome

Li, L., Bum‐Erdene, K., Baenziger, P. H., Rosen, J. J., Hemmert, J. R., Nellis, J. A., Pierce, M., & Meroueh, S. O. (2009) · Nucleic Acids Research · doi:10.1093/nar/gkp852 · Cited by 31 · see citing works

LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening

Reid, D., Sadjad, B. S., Zsoldos, Z., et al. (2008) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-007-9164-5 · Cited by 29 · see citing works

In Silico Identification of Potent Pancreatic Triacylglycerol Lipase Inhibitors from Traditional Chinese Medicine

Chen, K., Chang, S., & Chen, C. Y. (2012) · PLoS ONE · doi:10.1371/journal.pone.0043932 · Cited by 29 · see citing works

Optimal Charges in Lead Progression: A Structure-Based Neuraminidase Case Study

Armstrong, K. A., Tidor, B., & Cheng, A. C. (2006) · Journal of Medicinal Chemistry · doi:10.1021/jm051105l · Cited by 29 · see citing works

Factor Xa Active Site Substrate Specificity with Substrate Phage Display and Computational Molecular Modeling

Hsu, H.-J., Tsai, K., Sun, Y.-K., et al. (2008) · Journal of Biological Chemistry · doi:10.1074/jbc.m708843200 · Cited by 28 · see citing works

Novel Method for Probing the Specificity Binding Profile of Ligands: Applications to HIV Protease

Sherman, W., & Tidor, B. (2008) · Chemical Biology & Drug Design · doi:10.1111/j.1747-0285.2008.00659.x · Cited by 28 · see citing works

Dockomatic - automated ligand creation and docking

Bullock, C. W., Jacob, R. B., McDougal, O. M., et al. (2010) · BMC Research Notes · doi:10.1186/1756-0500-3-289 · Cited by 26 · see citing works

Additivity in the Analysis and Design of HIV Protease Inhibitors

Jorissen, R. N., Reddy, G. S., Ali, A., Altman, M. D., Chellappan, S., Anjum, S. G., Tidor, B., Schiffer, C. A., Rana, T. M., & Gilson, M. K. (2009) · Journal of Medicinal Chemistry · doi:10.1021/jm8009525 · Cited by 26 · see citing works

digital briefs

WOLF, L. K. (2009) · Chemical & Engineering News · doi:10.1021/cen-v087n005.p032 · Cited by 26 · see citing works

wwLigCSRre: a 3D ligand-based server for hit identification and optimization

Spérandio, O., Petitjean, M., & Tufféry, P. (2009) · Nucleic Acids Research · doi:10.1093/nar/gkp324 · Cited by 25 · see citing works

Discovery of novel insomnia leads from screening traditional Chinese medicine database

Chen, H., Chang, S., Chan, Y.-C., et al. (2013) · Journal of Biomolecular Structure and Dynamics · doi:10.1080/07391102.2013.790849 · Cited by 23 · see citing works

kinDOCK: a tool for comparative docking of protein kinase ligands

Martin, L., Catherinot, V., & Labesse, G. (2006) · Nucleic Acids Research · doi:10.1093/nar/gkl211 · Cited by 22 · see citing works

Computational analysis of novel drugs designed for use as acetylcholinesterase inhibitors and histamine H3 receptor antagonists for Alzheimer's disease by docking, scoring and de novo evolution

Chen, P., Tsai, C.-T., OU, C.-Y., et al. (2012) · Molecular Medicine Reports · doi:10.3892/mmr.2012.757 · Cited by 22 · see citing works

QUASI: A Novel Method for Simultaneous Superposition of Multiple Flexible Ligands and Virtual Screening Using Partial Similarity

Todorov, N. P., Alberts, I. L., de Esch, I. J. P., et al. (2007) · Journal of Chemical Information and Modeling · doi:10.1021/ci6003338 · Cited by 22 · see citing works

DockoMatic: Automated peptide analog creation for high throughput virtual screening

Jacob, R. B., Bullock, C. W., Andersen, T., et al. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21864 · Cited by 21 · see citing works

Homology modeling and substrate binding study of human CYP2C18 and CYP2C19 enzymes

Payne, V. A., Chang, Y., & Loew, G. H. (1999) · Proteins Structure Function and Bioinformatics · doi:10.1002/(sici)1097-0134(19991101)37:2 · Cited by 20 · see citing works

In SilicoInvestigation of Traditional Chinese Medicine Compounds to Inhibit Human Histone Deacetylase 2 for Patients with Alzheimer’s Disease

Hung, T.-C., Lee, W., Chen, K., Chan, Y.-C., Lee, C.-C., & Chen, C. Y. (2014) · BioMed Research International · doi:10.1155/2014/769867 · Cited by 19 · see citing works

Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

Alves, C. N., Martı́, S., Castillo, R., et al. (2007) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2007.03.027 · Cited by 18 · see citing works

In Silico Identification of Potent PPAR‐γ Agonists from Traditional Chinese Medicine: A Bioactivity Prediction, Virtual Screening, and Molecular Dynamics Study

Chen, K., & Chen, C. Y. (2014) · Evidence-based Complementary and Alternative Medicine · doi:10.1155/2014/192452 · Cited by 18 · see citing works

Developing Hypothetical Inhibition Mechanism of Novel Urea Transporter B Inhibitor

Li, M., Tou, W. I., Zhou, H., et al. (2014) · Scientific Reports · doi:10.1038/srep05775 · Cited by 18 · see citing works

VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface

Cortés-Cabrera, Á., Gil‐Redondo, R., Perona, A., et al. (2011) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-011-9465-6 · Cited by 18 · see citing works

COPICAT: a software system for predicting interactions between proteins and chemical compounds

Sakakibara, Y., Hachiya, T., Uchida, M., et al. (2012) · Bioinformatics · doi:10.1093/bioinformatics/bts031 · Cited by 18 · see citing works

digital briefs

WOLF, L. K. (2008) · Chemical & Engineering News · doi:10.1021/cen-v086n047.p044 · Cited by 16 · see citing works

Lead Discovery for Alzheimer's Disease Related Target Protein RbAp48 from Traditional Chinese Medicine

Huang, H.-J., Lee, C.-C., & Chen, C. Y.-C. (2014) · BioMed Research International · doi:10.1155/2014/764946 · Cited by 15 · see citing works

Windock: Structure‐based drug discovery on windows‐based PCs

Hu, Z., & Southerland, W. M. (2007) · Journal of Computational Chemistry · doi:10.1002/jcc.20756 · Cited by 15 · see citing works

Computational pharmaceutical analysis of anti-Alzheimer's Chinese medicine Coptidis Rhizoma alkaloids

Chung, J. G. (2011) · Molecular Medicine Reports · doi:10.3892/mmr.2011.630 · Cited by 15 · see citing works

Potential Protein Phosphatase 2A Agents from Traditional Chinese Medicine against Cancer

Chen, K., Chen, H., & Chen, C. Y. (2014) · Evidence-based Complementary and Alternative Medicine · doi:10.1155/2014/436863 · Cited by 13 · see citing works

Lead Screening for HIV-1 Integrase (IN) Inhibited by Traditional Chinese Medicine

Hung, T.-C., Lee, W., Chen, K., Chan, Y.-C., & Chen, C. Y. (2014) · BioMed Research International · doi:10.1155/2014/479367 · Cited by 8 · see citing works

Comprehensive Evaluation of Ten Docking Programs on a Diverse Set of Protein-Ligand Complexes: The Prediction Accuracy of Sampling Power and Scoring Power

Wang, Z., Sun, H., Yao, X., Li, D., Xu, L., Li, Y., Tian, S., & Hou, T. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp01555g · Cited by 946 · see citing works

In-Vitro and In-Silico Assessment of Per- and Polyfluoroalkyl Substances (PFAS) in Aqueous Film-Forming Foam (AFFF) Binding to Human Serum Albumin

Li, W., Hu, Y., & Bischel, H. N. (2021) · Toxics · doi:10.3390/toxics9030063 · Cited by 53 · see citing works

ИСПОЛЬЗОВAНИЕ ПОТЕНЦИAЛA СОЦИAЛЬНЫХ ПAРТНЕРОВ В ПОДГОТОВКЕ БУДУЩИХ ПЕДAГОГОВ

Атабекова, Б. Б. (2024) · Habaršy. Pedagogika ġylymdary seriâsy · doi:10.51889/2959-5762.2023.80.4.019

DETERMINING QUALITY REQUIREMENTS AT THE UNIVERSITIES TO IMPROVE THE QUALITY OF EDUCATION

Mustafa, N. H., Kelesbayev, D., & Alibekova, Z. D. (2018) · The Journal of Economic Research & Business Administration · doi:10.26577/be-2018-2-2141

Susquehanna Chorale Spring Concert "Roots and Wings"

Hawkins, D. (2017)

Genentech taps Affimed’s antibodies

Cross, R. (2018) · C&EN Global Enterprise · doi:10.1021/cen-09635-buscon15

KOMPLIKASI REGIONAL ANESTESI PADA PEDIATRIK

Sari, D. (2023) · Jurnal Komplikasi Anestesi · doi:10.22146/jka.v5i1.7322