The role of chemoinformatics in the design of a comprehensive drug ...

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Scaffold Tree Example for HTS Results PubChem Pyruvate Kinase Data Set Schuffenhauer et al. J Chem Inf Model. 2007, 47, 47-58. Color intensity by fraction of actives | Obernai| 20.06.10 | Edgar Jacoby
Evaluation Scheme for Combinatorial Hit Discovery Libraries 2004 Patentability Novelty of Scaffold Novelty of Products Modularity Preprototype Criteria Planned Size Ratio of Lowest and Highest Nr. of BBs Complementarity Library Evaluation Rule of Five InSilico Tox BB Availability BB Diversity Chiral Purity HT Solubility HT logP HT Permeability Prototype Criteria 1 1 1 0 0 -1 1 1 1 1 1 1 0 0 0 0 0 -1 0 1 1 CYP 450 (Metabolism HT HERG channal assay Ames test Ease of Realisation Time of Development Chemical Stability 1 0 -1 2007 novelty target focus synthetic complexity potential for HLO computed properties Jacoby et al. Curr Top Med Chem. 2005, 5, 397-411 | Obernai| 20.06.10 | Edgar Jacoby
Page 1 and 2: The Role of Chemoinformatics in the
Page 3 and 4: Essential Properties of Compounds |
Page 5 and 6: Externally Available Chemistry Spac
Page 7 and 8: Substructure/Fragment Filters Defin
Page 9: Cheminformatics Platform for Select
Page 13 and 14: Monitoring of Compound Collections
Page 15 and 16: The “Egan Egg”: Statistical Pro
Page 17 and 18: Examples of Unwanted Molecules Chem
Page 19 and 20: Safety Pharmacology Prediction | Ob
Page 21 and 22: Focusing : Optimizing the Overlap B
Page 23 and 24: Molecular Information System for Ph
Page 25 and 26: Knowledge Based Approaches : GPCR I
Page 27 and 28: Design of TAM Libraries for Monoami
Page 29 and 30: Ligand selectivity in a subfamily w
Page 31 and 32: A general strategy for creating “
Page 33 and 34: Extend Knowledge-based Approaches
Page 35 and 36: Privileged structures GPCRs The 2-a
Page 37 and 38: Ligands vs. domains and folds that
Page 39 and 40: Knowledge-Based Virtual Screening -
Page 41 and 42: Pharmacophore Screening - MDM4/2 Cl
Page 43 and 44: Comparing HTS and Virtual Screening
Page 45 and 46: Chemoinformatics: Quo vadis Towards
Page 47 and 48: Chemoinformatics: Quo vadis Chemica
Page 49: Recent Publications | Obernai| 20.0

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