A Scoring Scheme for Discriminating between Drugs and Nondrugs

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Items 201–300 of 391

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2. Application of Negative Design To Design a More Desirable Virtual Screening Library
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3. Predicting Oral Druglikeness by Iterative Stochastic Elimination
   Anwar Rayan, David Marcus, Amiram Goldblum · 2010 · Journal of Chemical Information and Modeling
4. New Allosteric Modulators of Metabotropic Glutamate Receptor 5 (mGluR5) Found by Ligand‐Based Virtual Screening
   Steffen Renner, Tobias Noeske, Christopher G. Parsons, Petra Schneider, Tanja Weil, Gisbert Schneider · 2005 · ChemBioChem
5. Chapter 28. Recent Developments in Molecular Diversity: Computational Approaches to Combinatorial Chemistry
   David C. Spellmeyer, Peter D. J. Grootenhuis · 1999 · Annual reports in medicinal chemistry
6. Results of a New Classification Algorithm Combining K Nearest Neighbors and Recursive Partitioning
   David W. Miller · 2000 · Journal of Chemical Information and Computer Sciences
7. Computational Tools for In Silico Fragment-Based Drug Design
   Jérémie Mortier, Christin Rakers, Raphaël Frédérick, Gerhard Wolber · 2012 · Current Topics in Medicinal Chemistry
8. Synthesis, structures, drug-likeness, in vitro evaluation and in silico docking on novel N-benzoyl-N′-phenyl thiourea derivatives
   Yu Zhang, Xing Zhang, Lei Qiao, Zimei Ding, Xiaojing Hang, Baofu Qin, Jirong Song, Jie Huang · 2018 · Journal of Molecular Structure
9. Harnessing Human Microphysiology Systems as Key Experimental Models for Quantitative Systems Pharmacology
   D. Lansing Taylor, Albert Gough, Mark E. Schurdak, Lawrence A. Vernetti, Chakra S. Chennubhotla, Daniel E. Lefever, Fen Pei, James R. Faeder, Timothy R. Lezon, Andrew M. Stern et al. · 2019 · Handbook of experimental pharmacology
10. A Simple Approach for Indexing the Oral Druglikeness of a Compound: Discriminating Druglike Compounds from Nondruglike Ones
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11. Quantitative Approaches to Structure–Activity Relationships
    H. Van De Waterbeemd, Sally Rose · 2008 · Elsevier eBooks
12. Library Filtering Systems and Prediction of Drug‐Like Properties
    W. Patrick Walters, Mark A. Murcko · 2000 · Methods and principles in medicinal chemistry
13. Solid-Phase Synthesis of Libraries Generated from a 4-Phenyl-2-carboxy-piperazine Scaffold
    Jonas W. Nilsson, Fredrik Thorstensson, Ingemar Kvarnström, Tudor Ionel Oprea, Bertil Samuelsson, Ingemar Nilsson · 2001 · Journal of Combinatorial Chemistry
14. Optimization of chemical libraries by neural networks
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15. Measuring CAMD Technique Performance. 2. How “Druglike” Are Drugs? Implications of Random Test Set Selection Exemplified Using Druglikeness Classification Models
    Andrew C. Good, Mark A. Hermsmeier · 2006 · Journal of Chemical Information and Modeling
16. Comparison of Three Holographic Fingerprint Descriptors and their Binary Counterparts
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17. Outlier Mining in High Throughput Screening Experiments
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18. Screening of Compound Libraries for Protein Binding Using Flow-Injection Nuclear Magnetic Resonance Spectroscopy
    Brian J. Stockman, Kathleen A. Farley, Daneen T. Angwin · 2002 · Methods in enzymology on CD-ROM/Methods in enzymology
19. Lead-Likeness and Drug-Likeness
    Alex Polinsky · 2008 · Elsevier eBooks
20. A decision-theoretic approach to the evaluation of machine learning algorithms in computational drug discovery
    Oliver P Watson, Isidro Cortés‐Ciriano, Aimee R. Taylor, James A Watson · 2019 · Bioinformatics
21. Anti‐melanoma, tyrosinase inhibitory and anti‐microbial activities of gold nanoparticles synthesized from aqueous leaf extracts of Teraxacum officinale
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22. Computational Prediction of the Chromosome-Damaging Potential of Chemicals
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23. LASSOO: A Generalized Directed Diversity Approach to the Design and Enrichment of Chemical Libraries
    Ryan T. Koehler, Steven L. Dixon, Hugo O. Villar · 1999 · Journal of Medicinal Chemistry
24. Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries
    Valerie J. Gillet, Orazio Nicolotti · 2000 · Perspectives in Drug Discovery and Design
25. An integrated drug-likeness study for bicyclic privileged structures: from physicochemical properties to in vitro ADME properties
    Chunyan Han, Jinlan Zhang, Mingyue Zheng, Yao Xiao, Yan Li, Gang Liu · 2011 · Molecular Diversity
26. Pharmacophore Features Distributions in Different Classes of Compounds
    Fabio Zuccotto · 2003 · Journal of Chemical Information and Computer Sciences
27. Combining ligand-based and structure-based drug design in the virtual screening arena
    Stefano Moro, Magdalena Bacilieri, Francesca Deflorian · 2007 · Expert Opinion on Drug Discovery
28. In SilicoADME/Tox Predictions
    David Lagorce, Christelle Reynès, Anne‐Claude Camproux, Maria A. Miteva, Olivier Spérandio, Bruno O. Villoutreix · 2010 · Wiley eBooks
29. Amino Acid-Derived Heterocycles as Combinatorial Library Targets: Spirocyclic Ketal Lactones
    Ryan P. Trump, Paul A. Bartlett · 2003 · Journal of Combinatorial Chemistry
30. Can ‘Bacterial-Metabolite-Likeness' Model Improve Odds of ‘in Silico' Antibiotic Discovery?
    Artem R Cherkasov · 2006 · Journal of Chemical Information and Modeling
31. Computational methods for the analysis of molecular diversity
    Valerie J. Gillet, Willett, P. · 2002 · Pharmacochemistry library
32. “Drug-likeness” properties of natural compounds
    Fidele Ntie‐Kang, Kennedy Dohjinga Nyongbela, Godfred A. Ayimele, Suhaib Shekfeh · 2019 · Physical Sciences Reviews
33. Separating Drugs from Nondrugs: A Statistical Approach Using Atom Pair Distributions
    Michael Christopher Hutter · 2006 · Journal of Chemical Information and Modeling
34. Using artificial neural networks to drive virtual screening of combinatorial libraries
    Victor S. Lobanov · 2004 · Drug Discovery Today BIOSILICO
35. Analysis of physicochemical properties for drugs from nature
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36. Compound Properties and their Influence on Drug Quality
    Hongming Chen, Ola Engkvist, Thierry Kogej · 2015 · Elsevier eBooks
37. Statistical design and application to combinatorial chemistry
    Sally Rose · 2002 · Drug Discovery Today
38. Some Trends in Chem(o)informatics
    Wendy A. Warr · 2010 · Methods in molecular biology
39. Multi-space classification for predicting GPCR-ligands
    Alireza Givehchi, Gisbert Schneider · 2005 · Molecular Diversity
40. The T1R2/T1R3 Sweet Receptor and TRPM5 Ion Channel
    Dennis G. Sprous, R. Kyle Palmer · 2010 · Progress in molecular biology and translational science
41. Computing Wiener-Type Indices for Virtual Combinatorial Libraries Generated from Heteroatom-Containing Building Blocks
    Ovidiu Ivanciuc, Douglas J. Klein · 2001 · Journal of Chemical Information and Computer Sciences
42. Structure of diclofenac in an aqueous medium and its adsorption onto carbons: Molecular insights through simulation
    Axel Richard, Fatokhoma A. Camara, Hamidréza Ramézani, Nathalie Mathieu, Sandrine Delpeux, Suresh K. Bhatia · 2024 · Colloids and Surfaces A Physicochemical and Engineering Aspects
43. Structure-Based versus Property-Based Approaches in the Design of G-Protein-Coupled Receptor-Targeted Libraries
    Konstantin V. Balakin, Stanley A. Lang, Andrey V. Skorenko, Sergey E. Tkachenko, Andrey A. Ivashchenko, Nikolay Savchuk · 2003 · Journal of Chemical Information and Computer Sciences
44. GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands
    Modest von Korff, Matthias Steger · 2004 · Journal of Chemical Information and Computer Sciences
45. Physicochemical Approaches to Drug Absorption
    H. Van De Waterbeemd · 2008 · Methods and principles in medicinal chemistry
46. Tertiary Alcohol: Reaping the Benefits but Minimizing the Drawbacks of Hydroxy Groups in Drug Discovery
    Debora Chiodi, Yoshihiro Ishihara · 2025 · Journal of Medicinal Chemistry
47. Ensemble Rule‐Based Classification of Substrates of the Human ABC‐Transporter ABCB1 Using Simple Physicochemical Descriptors
    Michael Demel, Oliver Kraemer, Peter Ettmayer, Eric E. J. Haaksma, Gerhard Franz Ecker · 2010 · Molecular Informatics
48. Combining high-throughput pharmacokinetic screens at the hits-to-leads stage of drug discovery
    David J.M. Spalding, Andrew J. Harker, Martin K. Bayliss · 2000 · Drug Discovery Today
49. Hydrophobic similarity between molecules: A MST‐based hydrophobic similarity index
    J. A. Muñoz, Xavier Barril, Belén Hernández, Modesto Orozco, Francisco Javier Luque · 2002 · Journal of Computational Chemistry
50. Structural Diversity of Small Molecule Libraries
    Anne Marie Munk Jørgensen, Jan T. Pedersen · 2001 · Journal of Chemical Information and Computer Sciences
51. Computational identification of bioactive natural products by structure activity relationship
    Xi Fa Zhou, Yong‐Quan Li, Xin Chen · 2010 · Journal of Molecular Graphics and Modelling
52. Synthetic library design
    Christoph M. Huwe · 2006 · Drug Discovery Today
53. Biological features, drug-likeness, pharmacokinetic properties, and docking of 2-arylidenehydrazinyl-4-arylthiazole analogues
    Mohammad Sayed Alam, Junaid Uddin Ahmed, Dong‐Ung Lee · 2016 · Applied Biological Chemistry
54. Reverse pharmacognosy: a new concept for accelerating natural drug discovery
    Quoc‐Tuan Do, Philippe Bernard · 2006 · Advances in phytomedicine
55. Filtering databases and chemical libraries
    Paul S. Charifson, W. Patrick Walters · 2000 · Molecular Diversity
56. “In-House Likeness”: Comparison of Large Compound Collections Using Artificial Neural Networks
    Sorel Mureşan, Jens Sadowski · 2005 · Journal of Chemical Information and Modeling
57. Integrating computer-based de novo drug design and multidimensional filtering for desirable drugs
    Jun Shimada, Sean Ekins, Carl Elkin, Eugene I. Shakhnovich, Jean‐Pierre Wery · 2002 · TARGETS
58. Assessment of the Efficiency of Selecting Promising Compounds During Virtual Screening Based on Various Estimations of Drug-Likeness
    Vladislav S. Sukhachev, Alexander V. Dmitriev, Sergey M. Ivanov, Полина Игоревна Савосина, Dmitry S. Druzhilovskiy, Dmitry A. Filimonov, Vladimir Poroikov · 2024 · Pharmaceutical Chemistry Journal
59. First protein drug target’s appraisal of lead-likeness descriptors to unfold the intervening chemical space
    Mohd Athar, Mohsin Yousuf Lone, Prakash Chandra Jha · 2017 · Journal of Molecular Graphics and Modelling
60. Combinatorial chemistry and high-throughput screening in drug discovery and development
    Ken Appell, John J. Baldwin, William J. Egan · 2001 · Separation science and technology
61. A facile method for the synthesis of pyridazino[4,5-b][1,4]thiazine-diones via Smiles rearrangement
    Yongmei Zhao, Yongcheng Bai, Qihui Zhang, Zhi Chen, Qiaoling Dai, Chen Ma · 2013 · Tetrahedron Letters
62. Chapter 9 Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR
    Andreas Bender, Jeremy L. Jenkins, Qingliang Li, Sam Adams, Edward O. Cannon, Robert Charles Glen · 2006 · Annual reports in computational chemistry
63. ChemSpaceShuttle: A tool for data mining in drug discovery by classification, projection, and 3D visualization
    Alireza Givehchi, Axel Dietrich, Paul Wrede, Gisbert Schneider · 2003 · QSAR & Combinatorial Science
64. Chemical Information Based Scaling of Molecular Descriptors: A Universal Chemical Scale for Library Design and Analysis
    Brett A. Tounge, Lori B. Pfahler, Charles H. Reynolds · 2002 · Journal of Chemical Information and Computer Sciences
65. Selecting compounds for focused screening using linear discriminant analysis and artificial neural networks
    Martyn Glenn Ford, William R. Pitt, D.C Whitley · 2004 · Journal of Molecular Graphics and Modelling
66. Lead Discovery and Lead Modification
    Richard B. Silverman, Mark W. Holladay · 2014 · Elsevier eBooks
67. Evaluation of designed ligands by a multiple screening method: Application to glycogen phosphorylase inhibitors constructed with a variety of approaches
    Sung‐Sau So, Martin Karplus · 2001 · Journal of Computer-Aided Molecular Design
68. Computer based screening of compound databases: 1. Preselection of benzamidine-based thrombin inhibitors
    Thomas Fox, Eric E. J. Haaksma · 2000 · Journal of Computer-Aided Molecular Design
69. Drug Discovery, Design, and Development
    Richard B. Silverman · 2004 · Elsevier eBooks
70. Chemoinformatics and the Quest for Leads in Drug Discovery
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71. Spatial chemical distance based on atomic property fields
    A. V. Grigoryan, Irina Kufareva, Maxim M. Totrov, Ruben A Abagyan · 2010 · Journal of Computer-Aided Molecular Design
72. Atom Type Preferences, Structural Diversity, and Property Profiles of Known Drugs, Leads, and Nondrugs: A Comparative Assessment
    Vellarkad N. Viswanadhan, Hariharan Rajesh, Vitukudi N. Balaji · 2011 · ACS Combinatorial Science
73. Reactant- and product-based approaches to the design of combinatorial libraries
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74. Rapid Estimation of Hydrophobicity for Virtual Combinatorial Library Analysis
    Tudor Ionel Oprea · 2001 · SAR and QSAR in environmental research
75. Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries
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76. MIA‐QSAR evaluation of a series of sulfonylurea herbicides
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77. Compound Selection for Virtual Screening
    Tudor Ionel Oprea, Cristian Bologa, Marius Olah · 2005 · Drug discovery series
78. HIGH-SPEED CHEMISTRY LIBRARIES: ASSESSMENT OF DRUG-LIKENESS
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79. Can the Internet help to meet the challenges in ADME and e-ADME?
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80. Chemoinformatics and Library Design
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81. Natural Products, the Fourth Industrial Revolution, and the Quintuple Helix
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82. Properties Guiding Drug‐ and Lead‐Likeness
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83. Collection and preparation of molecular databases for virtual screening
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84. Predicting Target and Chemical Druggability
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85. A physicochemical descriptor based method for effective and rapid screening of dual inhibitors against BACE-1 and GSK-3β as targets for Alzheimer’s disease
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86. Drug Discovery
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87. Partitioning of Free Energies of Solvation into Fragment Contributions: Applications in Drug Design
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88. Optimization of the drug-likeness of chemical libraries
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89. Classification scheme for the design of serine protease targeted compound libraries
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90. Physicochemical Properties in Drug Profiling
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91. Virtual Screening
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92. Refined ADME Profiles for ATC Drug Classes
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95. Solution Phase Parallel Chemistry
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96. Feature vs. classifier fusion for predictive data mining a case study in pesticide classification
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97. Automated and enabling technologies for medicinal chemistry
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98. QUANTITATIVE APPROACHES TO STRUCTURE–ACTIVITY RELATIONSHIPS
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99. Quantum Mechanical Calculations in Medicinal Chemistry: Relevant Method or a Quantum Leap Too Far?
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