A semiempirical free energy force field with charge‐based desolvation

Huey, Ruth, Morris, Garrett M., Olson, Arthur J., Goodsell, David S.·2007·Journal of Computational Chemistry
DOI 10.1002/jcc.20634

Cited by (1,000)

Items 501–600 of 1,000

  1. Molecular docking: theoretical background, practical applications and perspectives
    Fedor N. Novikov, Ghermes G. Chilov · 2009 · Mendeleev Communications
  2. A Negative Cooperativity Mechanism of Human CYP2E1 Inferred from Molecular Dynamics Simulations and Free Energy Calculations
    Jue Li, Dong‐Qing Wei, Jingfang Wang, Yixue Li · 2011 · Journal of Chemical Information and Modeling
  3. Using Free Energy of Binding Calculations to Improve the Accuracy of Virtual Screening Predictions
    Robert D. Malmstrom, S. Watowich · 2011 · Journal of Chemical Information and Modeling
  4. Synergistic experimental/computational studies on arylazoenamine derivatives that target the bovine viral diarrhea virus RNA-dependent RNA polymerase
    Gabriele Giliberti, Cristina Ibba, Esther Marongiu, Roberta Loddo, Michele Tonelli, Vito Boido, Erik Laurini, Paola Posocco, Maurizio Fermeglia, Sabrina Pricl · 2010 · Bioorganic & Medicinal Chemistry
  5. New design of nucleotide excision repair (NER) inhibitors for combination cancer therapy
    Francesco Gentile, Jack A. Tuszyński, Khaled Barakat · 2016 · Journal of Molecular Graphics and Modelling
  6. In Vitro and in Vivo Anti- Trypanosoma cruzi Activity of New Arylamine Mannich Base-Type Derivatives
    Elsa Moreno‐Viguri, Carmen Jiménez-Montes, Rubén Martín‐Escolano, Mery Santivañez‐Veliz, Álvaro Martín‐Montes, Amaya Azqueta, M. Carmen Jiménez‐López, Salvador Zamora-Ledesma, Nuria Cirauqui, Adela López de Ceráin et al. · 2016 · Journal of Medicinal Chemistry
  7. A Hybrid Knowledge-Based and Empirical Scoring Function for Protein–Ligand Interaction: SMoG2016
    Théau Debroise, Eugene I. Shakhnovich, Nicolas Chéron · 2017 · Journal of Chemical Information and Modeling
  8. The aminopyridine-3,5-dicarbonitrile core for the design of new non-nucleoside-like agonists of the human adenosine A2B receptor
    Marco Betti, Daniela Catarzi, Flavia Varano, Matteo Falsini, Katia Varani, Fabrizio Vincenzi, Diego Dal Ben, Catia Lambertucci, Vittoria Colotta · 2018 · European Journal of Medicinal Chemistry
  9. Predicting binding sites from unbound versus bound protein structures
    Jordan J. Clark, Zachary J. Orban, Heather A. Carlson · 2020 · Scientific Reports
  10. A crystallography-based investigation of weak interactions for drug design against COVID-19
    Nayim Sepay, Pranab Chandra Saha, Zarrin Shahzadi, Aratrika Chakraborty, Umesh Chandra Halder · 2021 · Physical Chemistry Chemical Physics
  11. Considerations about the kinetic mechanism of tyrosinase in its action on monophenols: A review
    Pablo García‐Molina, Francisco Garcı́a-Molina, José A. Teruel, José Neptuno Rodríguez‐López, Francisco Garcı́a-Cánovas, José Muñoz-Muñoz · 2022 · Molecular Catalysis
  12. Quantum Mechanics/Molecular Mechanics Strategies for Docking Pose Refinement: Distinguishing between Binders and Decoys in CytochromecPeroxidase
    Steven K. Burger, David C. Thompson, Paul W. Ayers · 2010 · Journal of Chemical Information and Modeling
  13. Triplet–triplet energy transfer in the major intrinsic light-harvesting complex of Amphidinium carterae as revealed by ODMR and EPR spectroscopies
    Marilena Di Valentin, Enrico Salvadori, Giancarlo Agostini, Federico Biasibetti, Stefano Ceola, Roger G. Hiller, Giorgio Mario Giacometti, Donatella Carbonera · 2010 · Biochimica et Biophysica Acta (BBA) - Bioenergetics
  14. Probing deep into the interaction of a fluorescent chalcone derivative and bovine serum albumin (BSA): an experimental and computational study
    Haline G. O. Alvim, Emma L. Fagg, Aline Oliveira, Heibbe C. B. de Oliveira, Sônia Maria de Freitas, Mary-Ann Elvina Xavier, Thereza A. Soares, Alexandre F. Gomes, Fabio Cesar Gozzo, Wender Alves da Silva et al. · 2013 · Organic & Biomolecular Chemistry
  15. Targeting the Dimerization of Epidermal Growth Factor Receptors with Small‐Molecule Inhibitors
    Robert Yang, Katherine S. Yang, LINDA JOY PIKE, Garland R. Marshall · 2010 · Chemical Biology & Drug Design
  16. International Journal of Chemistry and Pharmaceutical Sciences
    Publisher Ramesh Dhani · 2014 · ADVANCED SCIENCES INDEX
  17. Structure-Based Discovery of New Succinate Dehydrogenase Inhibitors via Scaffold Hopping Strategy
    Yuan-Hui Huang, Ge Wei, Wenjie Wang, Zheng Liu, Mao-Xue Yin, Weimin Guo, Xiao‐Lei Zhu, Guang‐Fu Yang · 2023 · Journal of Agricultural and Food Chemistry
  18. Structural Determinants of the Transient Receptor Potential 1 (TRPV1) Channel Activation by Phospholipid Analogs
    Sara L. Morales‐Lázaro, Bárbara Serrano‐Flores, Itzel Llorente, Enrique Hernández‐García, Ricardo González‐Ramírez, Souvik Banerjee, Duane D. Miller, Veeresh Gududuru, James I. Fells, Derek D. Norman et al. · 2014 · Journal of Biological Chemistry
  19. Design, synthesis, cytotoxic evaluation and tubulin inhibitory activity of 4-aryl-5-(3,4,5-trimethoxyphenyl)-2-alkylthio-1H-imidazole derivatives
    Amir Assadieskandar, Mohsen Amini, Seyed Nasser Ostad, Gholam Hossein Riazi, Tayebeh Cheraghi-shavi, Bentolhoda Shafiei, Abbas Shafiee · 2013 · Bioorganic & Medicinal Chemistry
  20. Structural and Functional Characterization of the Kindlin-1 Pleckstrin Homology Domain
    Luke A. Yates, Craig N. Lumb, Nina N. Brahme, Ruta Zalyte, Louise E. Bird, Luigi De Colibus, Raymond J. Owens, David Calderwood, Mark S.P. Sansom, Robert J.C. Gilbert · 2012 · Journal of Biological Chemistry
  21. Insights into the Mechanism of Binding of Arachidonic Acid to Mammalian 15-Lipoxygenases
    Lea Toledo, Laura Masgrau, Jean‐Didier Maréchal, José M. Lluch, Àngels González‐Lafont · 2010 · The Journal of Physical Chemistry B
  22. Structural, biocomplexation and gene delivery properties of hydroxyethylated gemini surfactants with varied spacer length
    Lucia Ya. Zakharova, Dinar R. Gabdrakhmanov, Alsu R. Ibragimova, Elmira A. Vasilieva, Irek R. Nizameev, Marsil K. Kadirov, Elena A. Ermakova, Natalia E. Gogoleva, Dzhigangir A. Faizullin, Аndrey G. Pokrovsky et al. · 2015 · Colloids and Surfaces B Biointerfaces
  23. Synthesis, characterization, molecular docking, DNA binding, cytotoxicity and DFT studies of 1-(4-methoxyphenyl)-3-(pyridine-3-ylmethyl)thiourea
    Md. Mushtaque, Meriyam Jahan, Murtaza Ali, Md Shahzad Khan, Mohd. Shahid Khan, Preeti Sahay, Ashwani Kesarwani · 2016 · Journal of Molecular Structure
  24. The 1,2,4-Triazolo[4,3-a]pyrazin-3-one as a Versatile Scaffold for the Design of Potent Adenosine Human Receptor Antagonists. Structural Investigations to Target the A2AReceptor Subtype
    Matteo Falsini, Lucia Squarcialupi, Daniela Catarzi, Flavia Varano, Marco Betti, Diego Dal Ben, Gabriella Marucci, Michela Buccioni, Rosaria Volpini, Teresa De Vita et al. · 2017 · Journal of Medicinal Chemistry
  25. Structure–property relationship study of the HPLC enantioselective retention of neuroprotective 7‐[(1‐alkylpiperidin‐3‐yl)methoxy]coumarin derivatives on an amylose‐based chiral stationary phase
    Leonardo Pisani, Mariagrazia Rullo, Marco Catto, Modesto de Candia, Antonio Carrieri, Saverio Cellamare, Cosimo Altomare · 2018 · Journal of Separation Science
  26. Probing vibrational activities, electronic properties, molecular docking and Hirshfeld surfaces analysis of 4-chlorophenyl ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)methanone: A promising anti-Candida agent
    K. Jayasheela, Lamya Hamad Al-Wahaibi, S. Periandy, Hanan M. Hassan, Sr.S.H.Roseline Sebastian, S. Xavier, Joseph C. Daniel, Ali Abdel-Rahman El-Emam, Mohamed Ibrahim Attia · 2018 · Journal of Molecular Structure
  27. DFT, spectroscopic, DSC/TGA, electronic, biological and molecular docking investigation of 2,5-thiophenedicarboxylic acid: A promising anticancer agent
    S. Sangeetha Margreat, S. Ramalingam, Sr.S.H.Roseline Sebastian, S. Xavier, S. Periandy, Joseph C. Daniel, M. Maria Julie · 2019 · Journal of Molecular Structure
  28. Anti-inflammatory effect and inhibition of nitric oxide production by targeting COXs and iNOS enzymes with the 1,2-diphenylbenzimidazole pharmacophore
    Mónica I. García-Aranda, Jazmin E. González-Padilla, Carlos Zepactonal Gómez-Castro, Yolanda M. Gómez-Gómez, Martha Cecilia Rosales‐Hernández, Efrén V. Garcı́a-Báez, Marina Olivia Franco-Hernández, José Luis Castrejón-Flores, Itzia Irene Padilla Martínez · 2020 · Bioorganic & Medicinal Chemistry
  29. Spontaneous binding of potential COVID-19 drugs (Camostat and Nafamostat) to human serine protease TMPRSS2
    Haixia Zhu, Wenhao Du, Menghua Song, Qing Liu, Andreas Herrmann, Qiang Huang · 2020 · Computational and Structural Biotechnology Journal
  30. Synthesis, anticancer activity, and docking study of N-acetyl pyrazolines from veratraldehyde
    Tutik Dwi Wahyuningsih, Artania Adnin Tri Suma, Endang Astuti · 2019 · Journal of Applied Pharmaceutical Science
  31. Analysis of binding modes of ligands to multiple conformations of CYP3A4
    Vítor H. Teixeira, Vera Ribeiro, Paulo J. Martel · 2010 · Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics
  32. Virtual Screening Targeting the Urokinase Receptor, Biochemical and Cell-Based Studies, Synthesis, Pharmacokinetic Characterization, and Effect on Breast Tumor Metastasis
    Fang Wang, Jing Li, Anthony L. Sinn, William Eric Knabe, May Khanna, Inha Jo, Jayne M. Silver, Kyungsoo Oh, Liwei Li, George Earl Sandusky et al. · 2011 · Journal of Medicinal Chemistry
  33. Molecular Dynamics Simulations of CXCL-8 and Its Interactions with a Receptor Peptide, Heparin Fragments, and Sulfated Linked Cyclitols
    Neha S. Gandhi, Ricardo L. Mancera · 2011 · Journal of Chemical Information and Modeling
  34. In silico analyses of substrate interactions with human serum paraoxonase 1
    Xin Hu, Xiaohui Jiang, David E. Lenz, Douglas M. Cerasoli, Anders Wallqvist · 2008 · Proteins Structure Function and Bioinformatics
  35. The Effect of Histidine Residue Modification on Tyrosinase Activity and Conformation: Inhibition Kinetics and Computational Prediction
    Lin Gou, Zhi-Rong Lü, Daeui Park, Sang Ho Oh, Long Shi, Seong Jin Park, Jong Bhak, Yong‐Doo Park, Zhen-Long Ren, Fei Zou · 2008 · Journal of Biomolecular Structure and Dynamics
  36. Cloud Infrastructures for In Silico Drug Discovery: Economic and Practical Aspects
    Daniele D’Agostino, Andrea Clematis, Alfonso Quarati, Daniele Cesini, Federica Chiappori, Luciano Milanesi, Ivan Merelli A · 2013 · BioMed Research International
  37. Development of Highly Potent GAT1 Inhibitors: Synthesis of Nipecotic Acid Derivatives by Suzuki–Miyaura Cross‐Coupling Reactions
    Marilena Petrera, Thomas Wein, Lars Allmendinger, Miriam Sindelar, Jörg Pabel, Georg C. Höfner, Klaus T. Wanner · 2015 · ChemMedChem
  38. Identification of an Oleanane-Type Triterpene Hedragonic Acid as a Novel Farnesoid X Receptor Ligand with Liver Protective Effects and Anti-inflammatory Activity
    Yi Lu, Weili Zheng, Shengchen Lin, Fusheng Guo, Yanlin Zhu, Yijuan Wei, Xi Liu, Shikai Jin, Lihua Jin, Yong Li · 2017 · Molecular Pharmacology
  39. (−)-Kusunokinin as a Potential Aldose Reductase Inhibitor: Equivalency Observed via AKR1B1 Dynamics Simulation
    Tanotnon Tanawattanasuntorn, Tienthong Thongpanchang, Thanyada Rungrotmongkol, Chonnikan Hanpaibool, Potchanapond Graidist, Varomyalin Tipmanee · 2020 · ACS Omega
  40. Synthesis and Biological Evaluation of CTP Synthetase Inhibitors as Potential Agents for the Treatment of African Trypanosomiasis
    Lucia Tamborini, Andrea Pinto, Terry Smith, Louise L. Major, Maria C. Iannuzzi, Sandro Cosconati, Luciana Marinelli, Ettore Novellino, Leonardo Lo Presti, Pui Ee Wong et al. · 2012 · ChemMedChem
  41. A novel thermophilic lipase from Fervidobacterium nodosum Rt17-B1 representing a new subfamily of bacterial lipases
    Shanshan Yu, Songcheng Yu, Weiwei Han, Honglei Wang, Baisong Zheng, Yan Fang Feng · 2010 · Journal of Molecular Catalysis B Enzymatic
  42. Identification of a Potent Inhibitor of Human Dual‐Specific Phosphatase, VHR, from Computer‐Aided and NMR‐Based Screening to Cellular Effects
    Zhe Shi, Sartaj Tabassum, Wei Bo Jiang, Jiahai Zhang, Suvigya Mathur, Jihui Wu, Yunyu Shi · 2007 · ChemBioChem
  43. Ligand 5,10,15,20-Tetra(N-methyl-4-pyridyl)porphine (TMPyP4) Prefers the Parallel Propeller-Type Human Telomeric G-Quadruplex DNA over Its Other Polymorphs
    Asfa Ali, Manju Bansal, Santanu Bhattacharya · 2014 · The Journal of Physical Chemistry B
  44. Design and Application of Anthracene Derivative with Aggregation-Induced Emission Charateristics for Visualization and Monitoring of Erythropoietin Unfolding
    Binjie Sun, Xiaojun Yang, Lin Ma, Caixia Niu, Fangfang Wang, Na Na, Jiying Wen, Jin Ouyang · 2013 · Langmuir
  45. Neonicotinoid Substituents Forming a Water Bridge at the Nicotinic Acetylcholine Receptor
    Ikuya Ohno, Motohiro Tomizawa, Kathleen A. Durkin, John E. Casida, Shinzo Kagabu · 2009 · Journal of Agricultural and Food Chemistry
  46. Heparin-induced cis- and trans-Dimerization Modes of the Thrombospondin-1 N-terminal Domain
    Kemin Tan, Mark A. Duquette, Jin‐huan Liu, Kumaran Shanmugasundaram, A. Joachimiak, John T. Gallagher, Alan C. Rigby, Jia‐Huai Wang, Jack Lawler · 2007 · Journal of Biological Chemistry
  47. Structure-Based Virtual Screening and Biological Evaluation of Mycobacterium tuberculosis Adenosine 5′-Phosphosulfate Reductase Inhibitors
    Sandro Cosconati, Jiyoung A. Hong, Ettore Novellino, Kate S. Carroll, David S. Goodsell, Arthur J. Olson · 2008 · Journal of Medicinal Chemistry
  48. Propofol Binding to the Resting State of the Gloeobacter violaceus Ligand-gated Ion Channel (GLIC) Induces Structural Changes in the Inter- and Intrasubunit Transmembrane Domain (TMD) Cavities
    Borna Ghosh, Kenneth A. Satyshur, Cynthia Czajkowski · 2013 · Journal of Biological Chemistry
  49. Knowledge-Based Scoring Functions in Drug Design. 1. Developing a Target-Specific Method for Kinase−Ligand Interactions
    Mengzhu Xue, Mingyue Zheng, Bing Xiong, Yanlian Li, Hualiang Jiang, Jingkang Shen · 2010 · Journal of Chemical Information and Modeling
  50. Flavonoids as a scaffold for development of novel anti-angiogenic agents: An experimental and computational enquiry
    Rajesh Nivarti Gacche, Rohan J. Meshram, Harshala D. Shegokar, Dhananjay S. Gond, Sonali Shankar Kamble, Vivek N. Dhabadge, Bhimashankar Gurushidhappa Utage, Kapil K. Patil, Rahul Ashokrao More · 2015 · Archives of Biochemistry and Biophysics
  51. Serum 5-LOX: a progressive protein marker for breast cancer and new approach for therapeutic target
    Rahul Kewal Kumar, Abhay Kumar Singh, Manoj Kumar, Shashank Shekhar, Nitish Rai, Punit Kaur, Rajinder Parshad, Sharmistha Dey · 2016 · Carcinogenesis
  52. Molecular Mechanism of Loading Sulfur Hexafluoride in γ-Cyclodextrin Metal–Organic Framework
    Liping Han, Tao Guo, Zhen Guo, Caifen Wang, Wei Yan Zhang, Shailendra Shakya, Huanyu Ding, Haiyan Li, Xu Xu, Yujie Ren et al. · 2018 · The Journal of Physical Chemistry B
  53. Decarboxylation of Ang-(1–7) to Ala1-Ang-(1–7) leads to significant changes in pharmacodynamics
    Anja Tetzner, Maura Naughton, Kinga Gebolys, Jenny Eichhorst, Esther Sala, Óscar Villacañas, Thomas Walther · 2018 · European Journal of Pharmacology
  54. A Novel Estrogen Receptor α-Targeted Near-Infrared Fluorescent Probe for in Vivo Detection of Breast Tumor
    Chu Chi Tang, Yang Du, Qian Ying Liang, Zhen Cheng, Jie Tian · 2018 · Molecular Pharmaceutics
  55. Multifunctional Mono-Triazole Derivatives Inhibit Aβ42 Aggregation and Cu2+-Mediated Aβ42 Aggregation and Protect Against Aβ42-Induced Cytotoxicity
    Amandeep Kaur, Simranjeet Singh Narang, Anupamjeet Kaur, Sukhmani Mann, Nitesh Priyadarshi, Bhupesh Goyal, Nitin Kumar Singhal, Deepti Goyal · 2019 · Chemical Research in Toxicology
  56. Combinations of Legume Protein Hydrolysates Synergistically Inhibit Biological Markers Associated with Adipogenesis
    Cecilia Moreno, Luís Mojica, Elvira González de Mejı́a, Rosa María Camacho-Ruiz, Diego A. Luna‐Vital · 2020 · Foods
  57. Network pharmacology and molecular docking approaches to elucidate the potential compounds and targets of Saeng-Ji-Hwang-Ko for treatment of type 2 diabetes mellitus
    Minsung Ko, Youllee Kim, Hyun Hak Kim, Soohwan Jeong, Dohee Ahn, Sang Jeon Chung, Hyunggun Kim · 2022 · Computers in Biology and Medicine
  58. Exploring the molecular basis for selective binding of Mycobacterium tuberculosis Asp kinase toward its natural substrates and feedback inhibitors: A docking and molecular dynamics study
    Manthena Chaitanya, B. Babajan, C. M. Anuradha, M. Naveen, Rajasekhar Chikati, Madhusudana Pulaganti, Chitta Suresh Kumar · 2010 · Journal of Molecular Modeling
  59. Celecoxib inhibits STAT3 phosphorylation and suppresses cell migration and colony forming ability in rhabdomyosarcoma cells
    Suzanne M. Reed, Huameng Li, Chenglong Li, Jiayuh Lin · 2011 · Biochemical and Biophysical Research Communications
  60. Green synthesis and in silico investigation of dihydro-2H-benzo[1,3]oxazine derivatives as inhibitors of Mycobacterium tuberculosis
    Rahul D. Kamble, Shrikant V. Hese, Rohan J. Meshram, Jivan R. Kote, Rajesh Nivarti Gacche, Bhaskar Sadashiv Dawane · 2014 · Medicinal Chemistry Research
  61. Exploring the Binding Site of C-Terminal Hsp90 Inhibitors
    Miriam Sgobba, Rosetta Forestiero, Gianluca Degliesposti, Giulio Rastelli · 2010 · Journal of Chemical Information and Modeling
  62. Use of the FACTS solvation model for protein–ligand docking calculations. Application to EADock
    Vincent Zoete, Aurélien Grosdidier, Michel A. Cuendet, Olivier Alain Michielin · 2010 · Journal of Molecular Recognition
  63. A–C Estrogens as Potent and Selective Estrogen Receptor-Beta Agonists (SERBAs) to Enhance Memory Consolidation under Low-Estrogen Conditions
    Alicia M. Hanson, K. L. Iresha Sampathi Perera, Jaekyoon Kim, Rajesh K. Pandey, Noreena L. Sweeney, Xingyun Lu, Andrea M. Imhoff, Alexander Craig Mackinnon, Adam J. Wargolet, Rochelle M. Van Hart et al. · 2018 · Journal of Medicinal Chemistry
  64. Small molecule quercetin binds MALAT1 triplex and modulates its cellular function
    Isha Rakheja, Asgar Hussain Ansari, Arjun Ray, Dheeraj Chandra Joshi, Souvik Maiti · 2022 · Molecular Therapy — Nucleic Acids
  65. Homology modeling of mosquito cytochrome P450 enzymes involved in pyrethroid metabolism: insights into differences in substrate selectivity
    Panida Lertkiatmongkol, Ekachai Jenwitheesuk, Pornpimol Rongnoparut · 2011 · BMC Research Notes
  66. Fast Identification of Novel Lymphoid Tyrosine Phosphatase Inhibitors Using Target–Ligand Interaction-Based Virtual Screening
    Xuben Hou, Rong Li, Kangshuai Li, Xiao Yu, Jin‐Peng Sun, Hao Fang · 2014 · Journal of Medicinal Chemistry
  67. Synthesis, cytotoxic evaluation and molecular docking study of 2-alkylthio-4-(2,3,4-trimethoxyphenyl)-5-aryl-thiazoles as tubulin polymerization inhibitors
    Marjan Salehi, Mohsen Amini, Seyed Nasser Ostad, Gholam Hossein Riazi, Amir Assadieskandar, Bentolhoda Shafiei, Abbas Shafiee · 2013 · Bioorganic & Medicinal Chemistry
  68. A computational analysis of the binding model of MDM2 with inhibitors
    Guodong Hu, Dunyou Wang, Xinguo Liu, Qinggang Zhang · 2010 · Journal of Computer-Aided Molecular Design
  69. A natural xanthone increases catalase activity but decreases NF-kappa B and lipid peroxidation in U-937 and HepG2 cell lines
    Binay K. Sahoo, Syed Adeel H. Zaidi, Pankaj Gupta, Raveendra B. Mokhamatam, Nune Raviprakash, Sidhartha K. Mahali, Sunil K. Manna · 2015 · European Journal of Pharmacology
  70. Bound Flavin–Cytochrome Model of Extracellular Electron Transfer in Shewanella oneidensis: Analysis by Free Energy Molecular Dynamics Simulations
    Gongyi Hong, Ruth Pachter · 2016 · The Journal of Physical Chemistry B
  71. Computational Discovery of Potent and Bioselective Protoporphyrinogen IX Oxidase Inhibitor via Fragment Deconstruction Analysis
    Ge‐Fei Hao, Yang Zuo, Sheng‐Gang Yang, Qian Chen, Yue Zhang, Chunyan Yin, Cong‐Wei Niu, Zhen Xi, Guang‐Fu Yang · 2017 · Journal of Agricultural and Food Chemistry
  72. Hybrid topoisomerase I and HDAC inhibitors as dual action anticancer agents
    Raffaella Cincinelli, Loana Musso, Roberto Artali, Mario Berardino Guglielmi, Ilaria La Porta, Carmela Melito, Fabiana Colelli, Francesco Cardile, Giacomo Signorino, Alessandra Fucci et al. · 2018 · PLoS ONE
  73. Shedding Light on the Interaction of Human Anti-Apoptotic Bcl-2 Protein with Ligands through Biophysical and in Silico Studies
    João Ramos, Jayaraman Muthukumaran, Filipe Freire, João Paquete-Ferreira, Ana Rita Otrelo-Cardoso, Dmitri I. Svergun, Alejandro Panjkovich, Teresa Santos‐Silva · 2019 · International Journal of Molecular Sciences
  74. Lin_F9: A Linear Empirical Scoring Function for Protein–Ligand Docking
    Chao Yang, Yingkai Zhang · 2021 · Journal of Chemical Information and Modeling
  75. Inhibition Mechanisms of (−)-Epigallocatechin-3-gallate and Genistein on Amyloid-beta 42 Peptide of Alzheimer’s Disease via Molecular Simulations
    Mei Fang, Quan Zhang, Xin Wang, Kehe Su, Ping Guan, Xiaoling Hu · 2022 · ACS Omega
  76. Synthesis and Antimicrobial Activity of New Heteroaryl(aryl) Thiazole Derivatives Molecular Docking Studies
    Victor G. Kartsev, Athina A. Geronikaki, Alexandr Alexandrovich Zubenko, Anthi Petrou, Marija Ivanov, Jasmina Glamočlija, Marina Sokóvić, Л. Н. Диваева, Анатолий Савельевич Морковник, Alexander I. Klimenko · 2022 · Antibiotics
  77. Novel inhibitors of Rac1 in metastatic breast cancer.
    Eliud Hernandez O'Farril, Alina De La Mota‐Peynado, Suranganie F. Dharmawardhane, Cornelis P. Vlaar · 2010 · PubMed
  78. Three amino acid residues of an odorant‐binding protein are involved in binding odours in Loxostege sticticalis L.
    Jiao Yin, X. Zhuang, Q. Wang, Yujin Cao, Shuai Zhang, C. Xiao, Kun Li · 2015 · Insect Molecular Biology
  79. An In Vitro and Molecular Informatics Study to Evaluate the Antioxidative and β‐hydroxy‐β‐methylglutaryl‐CoA Reductase Inhibitory Property of Ficus virens Ait
    Danish Iqbal, M. Salman Khan, Mohd. S. Khan, Saheem Ahmad, Ashwini K. Srivastava · 2013 · Phytotherapy Research
  80. Development of novel pyrazolone derivatives as inhibitors of aldose reductase: An eco-friendly one-pot synthesis, experimental screening and in silico analysis
    Aparna S. Kadam, Bhaskar Sadashiv Dawane, Manisha S. Pawar, Harshala D. Shegokar, Kapil K. Patil, Rohan J. Meshram, Rajesh Nivarti Gacche · 2014 · Bioorganic Chemistry
  81. Resin Acid Conversion with CYP105A1: An Enzyme with Potential for the Production of Pharmaceutically Relevant Diterpenoids
    Simon Janocha, Josef Zapp, Michael Christopher Hutter, Michael Kleser, Jörg Bohlmann, Rita Bernhardt · 2013 · ChemBioChem
  82. Benzothiopyranoindole-Based Antiproliferative Agents: Synthesis, Cytotoxicity, Nucleic Acids Interaction, and Topoisomerases Inhibition Properties
    Lisa Dalla Via, Sebastiano Marciani Magno, Ornella Maria Gia, Anna María Marini, Federico Da Settimo, Silvia Salerno, Concettina La Motta, Francesca Simorini, Sabrina Taliani, Antonio Lavecchia et al. · 2009 · Journal of Medicinal Chemistry
  83. S4MPLE – Sampler For Multiple Protein–Ligand Entities: Simultaneous Docking of Several Entities
    Laurent Hoffer, Dragos Horvath · 2012 · Journal of Chemical Information and Modeling
  84. A Comparative Reverse Docking Strategy to Identify Potential Antineoplastic Targets of Tea Functional Components and Binding Mode
    Rong Zheng, Tuan-sheng Chen, Tun Lu · 2011 · International Journal of Molecular Sciences
  85. Role of Basic Residues within or near the Predicted Transmembrane Helix 2 of the Human Breast Cancer Resistance Protein in Drug Transport
    Xiaokun Cai, Zsolt Bikádi, Zhanglin Ni, Eun‐Woo Lee, Hong‐Gang Wang, Mark F. Rosenberg, Qingcheng Mao · 2010 · Journal of Pharmacology and Experimental Therapeutics
  86. Knowledge-Based Scoring Functions in Drug Design: 2. Can the Knowledge Base Be Enriched?
    Qiancheng Shen, Bing Xiong, Mingyue Zheng, Xiaomin Luo, Cheng Luo, Xian Liu, Yun Du, Jing Li, Weiliang Zhu, Jingkang Shen et al. · 2010 · Journal of Chemical Information and Modeling
  87. Prediction of protein loop structures using a local move Monte Carlo approach and a grid-based force field
    Meng Cui, Mihaly Mezei, Roman Osman · 2008 · Protein Engineering Design and Selection
  88. Solving Molecular Docking Problems with Multi-Objective Metaheuristics
    María Jesús García-Godoy, Esteban López-Camacho, José García-Nieto, Antonio Jesús Nebro, José Francisco Aldana-Montes · 2015 · Molecules
  89. Mechanistic investigations of lipase-catalyzed degradation of polycarbonate in organic solvents
    Trishul Artham, N. Mohanalakshmi, Padmapriya Paragi-Vedanthi, Mukesh Doble · 2010 · Enzyme and Microbial Technology
  90. The Effect of Trifluoroethanol on Tyrosinase Activity and Conformation: Inhibition Kinetics and Computational Simulations
    Zhi-Rong Lü, Long Shi, Jun Wang, Daeui Park, Jong Bhak, Jun‐Mo Yang, Yong‐Doo Park, Hongwei Zhou, Fei Zou · 2009 · Applied Biochemistry and Biotechnology
  91. Site‐specific inhibition of integrin αvβ3‐vitronectin association by a ser‐asp‐val sequence through an Arg‐Gly‐Asp‐binding site of the integrin
    Youngjin Choi, Eungyoon Kim, Yoonsuk Lee, Moon Hi Han, In‐Cheol Kang · 2009 · PROTEOMICS
  92. Molecular Interaction Studies of HIV-1 Matrix Protein p17 and Heparin
    Antonella Bugatti, Cinzia Giagulli, Chiara Urbinati, Francesca Caccuri, Paola Chiodelli, Pasqua Oreste, Simona Fiorentini, Alessandro Orro, Luciano Milanesi, Pasqualina D’Ursi et al. · 2012 · Journal of Biological Chemistry
  93. How Good Are State-of-the-Art Docking Tools in Predicting Ligand Binding Modes in Protein–Protein Interfaces?
    Dennis M. Krüger, Gisela Jessen, Holger Gohlke · 2012 · Journal of Chemical Information and Modeling
  94. Crystal structure of a secreted lipase from Gibberella zeae reveals a novel “double-lock” mechanism
    Zhiyong Lou, Ming Li, Yuna Sun, Ye Liu, Zheng Liu, Wenping Wu, Zihe Rao · 2010 · Protein & Cell
  95. Molecular insights into cold active polygalacturonase enzyme for its potential application in food processing
    L. N. Ramya, Krishna Kanth Pulicherla · 2014 · Journal of Food Science and Technology
  96. High‐throughput virtual molecular docking with AutoDockCloud
    Sally R. Ellingson, Jerome Y. Baudry · 2012 · Concurrency and Computation Practice and Experience
  97. Rapid insight into C60 influence on biological functions of proteins
    Artur Giełdoń, M. M. Witt, Agnieszka Gajewicz, Tomasz Puzyn · 2017 · Structural Chemistry
  98. Outer membrane cytochromes/flavin interactions in Shewanella spp.—A molecular perspective
    Sofia Babanova, Ivana Matanović, Jose A. Cornejo, Orianna Bretschger, Kenneth H. Nealson, Plamen B. Atanassov · 2017 · Biointerphases
  99. A novel synthetic compound, (Z)-5-(3-hydroxy-4-methoxybenzylidene)-2-iminothiazolidin-4-one (MHY773) inhibits mushroom tyrosinase
    Hee Jin Jung, Min Jung Lee, Yeo Jin Park, Sang Gyun Noh, A Kyoung Lee, Kyoung Mi Moon, Eun Kyeong Lee, Eun Jin Bang, Yun Jung Park, Su Jeong Kim et al. · 2018 · Bioscience Biotechnology and Biochemistry
  100. Curative effect of arjunolic acid from Terminalia arjuna in non-alcoholic fatty liver disease models
    Erenius Toppo, S. Sylvester Darvin, S. Esakkimuthu, K. Buvanesvaragurunathan, T. P. Ajeesh Krishna, S. Antony Caesar, Antony Stalin, K. Balakrishna, P. Pandikumar, Savarimuthu Ignacimuthu S.J. et al. · 2018 · Biomedicine & Pharmacotherapy