A Scoring Scheme for Discriminating between Drugs and Nondrugs

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Items 101–200 of 391

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5. In Silico Prediction Models for Blood-Brain Barrier Permeation
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7. Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs
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8. Classifying ‘Drug-likeness' with Kernel-Based Learning Methods
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9. Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines
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10. TOPS-MODE Based QSARs Derived from Heterogeneous Series of Compounds. Applications to the Design of New Herbicides
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11. Pharmacokinetically Based Mapping Device for Chemical Space Navigation
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12. Computational chemistry-driven decision making in lead generation
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13. Application of High-throughput Screening Techniques to Drug Discovery
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14. The acid–base profile of a contemporary set of drugs: implications for drug discovery
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15. An interesting relationship between drug absorption and melting point
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16. Theoretical Predictions of Drug Absorption in Drug Discovery and Development
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17. Artificial Intelligence in Drug Design: Algorithms, Applications, Challenges and Ethics
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18. Property-Based Design of GPCR-Targeted Library
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19. A New Rapid and Effective Chemistry Space Filter in Recognizing a Druglike Database
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20. Focused Combinatorial Library Design Based on Structural Diversity, Druglikeness and Binding Affinity Score
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21. Knowledge-based chemoinformatic approaches to drug discovery
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22. Improved Tricyclic Inhibitors of Trypanothione Reductase by Screening and Chemical Synthesis
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23. Computational advances in combating colloidal aggregation in drug discovery
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24. FOG: Fragment Optimized Growth Algorithm for the de Novo Generation of Molecules Occupying Druglike Chemical Space
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25. DrugMint: a webserver for predicting and designing of drug-like molecules
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26. From Drug Target to Leads-Sketching A Physicochemical Pathway for Lead Molecule Design In Silico
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28. Modern agrochemical research: a missed opportunity for drug discovery?
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29. Synthesis and antimycobacterial activity of 3,5-disubstituted thiadiazine thiones
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30. Protein structure similarity clustering (PSSC) and natural product structure as inspiration sources for drug development and chemical genomics
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31. Assessment of chemical libraries for their druggability
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32. In Silico Estimation of DMSO Solubility of Organic Compounds for Bioscreening
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33. Library design for NMR-based screening
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34. Application of neural networks in structure-activity relationships
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35. Data Visualization during the Early Stages of Drug Discovery
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36. Gradual in Silico Filtering for Druglike Substances
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37. Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers
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38. Privileged Structures - Dream or Reality: Preferential Organization of Azanaphthalene Scaffold
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39. Pattern recognition strategies for molecular surfaces: III. Binding site prediction with a neural network
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40. Selecting Screening Candidates for Kinase and G Protein-Coupled Receptor Targets Using Neural Networks
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41. Filtering databases and chemical libraries
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42. Chemical information management in drug discovery: optimizing the computational and combinatorial chemistry interfaces
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43. Toward Designing Drug-Like Libraries: A Novel Computational Approach for Prediction of Drug Feasibility of Compounds
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44. Classifying “Kinase Inhibitor‐Likeness” by Using Machine‐Learning Methods
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45. Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors
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46. Prediction of Biological Targets Using Probabilistic Neural Networks and Atom-Type Descriptors
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47. Proteomic applications of automated GPCR classification
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48. Simulation Models for Prediction of Bioavailability of Medicinal Drugs—the Interface Between Experiment and Computation
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49. Virtual Screening of Virtual Libraries
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50. Applying data mining techniques to library design, lead generation and lead optimization
    Daniel C. Weaver · 2004 · Current Opinion in Chemical Biology
51. Virtual Screening and Scaffold Hopping Based on GRID Molecular Interaction Fields
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52. MLViS: A Web Tool for Machine Learning-Based Virtual Screening in Early-Phase of Drug Discovery and Development
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53. A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification
    Qingliang Li, Andreas Bender, Jianfeng Pei, Luhua Lai · 2007 · Journal of Chemical Information and Modeling
54. Neural networks are useful tools for drug design
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55. Molecular Complexity Analysis of de Novo Designed Ligands
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56. Using Machine Learning To Predict Partition Coefficient (Log P ) and Distribution Coefficient (Log D ) with Molecular Descriptors and Liquid Chromatography Retention Time
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57. Form follows function: Shape analysis of protein cavities for receptor‐based drug design
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58. Chemoproteomics as a basis for post-genomic drug discovery
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59. HTS in the new millennium
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60. New Paradigms in Drug Design and Discovery
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61. From chemical documentation to chemoinformatics: 50 years of chemical information science
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62. High-Throughput, In Silico Prediction of Aqueous Solubility Based on One- and Two-Dimensional Descriptors
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63. Target specific inhibition of West Nile virus envelope glycoprotein and methyltransferase using phytocompounds: an in silico strategy leveraging molecular docking and dynamics simulation
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64. Efficient lipophilicity prediction of molecules employing deep-learning models
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65. Prediction of CNS Activity of Compound Libraries Using Substructure Analysis
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66. Characterization of anticancer agents by their growth inhibitory activity and relationships to mechanism of action and structure.
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67. Model based on GRID-derived descriptors for estimating CYP3A4 enzyme stability of potential drug candidates
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68. Computer‐Aided Molecular Diversity Analysis and Combinatorial Library Design
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69. How do metabolites differ from their parent molecules and how are they excreted?
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70. A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism
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71. Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules
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72. Current Trends and Challenges in Drug-Likeness Prediction: Are They Generalizable and Interpretable?
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73. The Development of a Weighted Index to Optimise Compound Libraries for High Throughput Screening
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74. Visual and computational analysis of structure–activity relationships in high-throughput screening data
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75. Automated medicinal chemistry
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76. Identification of a Preferred Set of Molecular Descriptors for Compound Classification Based on Principal Component Analysis
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77. Inductive QSAR Descriptors. Distinguishing Compounds with Antibacterial Activity by Artificial Neural Networks
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78. Predicting Oral Absorption and Bioavailability
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79. Natural Product-Like Virtual Libraries: Recursive Atom-Based Enumeration
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80. A Cluster-Based Strategy for Assessing the Overlap between Large Chemical Libraries and Its Application to a Recent Acquisition
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83. Examination of the Computed Molecular Properties of Compounds Selected for Clinical Development
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88. Status of HTS Data Mining Approaches
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92. Similarity based SAR (SIBAR) as tool for early ADME profiling
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93. Protein Structure Similarity as Guiding Principle for Combinatorial Library Design
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94. Towards a new age of virtual ADME/TOX and multidimensional drug discovery
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95. Drugs and Nondrugs: An Effective Discrimination with Topological Methods and Artificial Neural Networks
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97. General Introduction to QSAR
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98. Toward the Design of Chemical Libraries for Mass Screening Biased against Mutagenic Compounds
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99. General topological patterns of known drugs
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100. Drug Discovery Today
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