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

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Selectivity Analysis of Combinatorial Libraries 100% 80% 60% 40% 20% 0% BCG-001 BET-001 BET-02A DIA-002 IMO-001 AAL-001 BET-02B HOP-002 HOP-003 DIA-001 PUR-003 SYK-001 AAL-002 BZI-001 GUA-003 IMI-251 OXI-001 SRC-001 TAM-003 IAB-451 IPO-825 PUR-001 TAM-001 TAM-002 TSA-003 TAM-004 TAM-005 TSA-001 Is Target Family Focus a Myth GPCR Kinase Protease other Enzymes NUR ion channel PPI functional | Obernai| 20.06.10 | Edgar Jacoby
Extend Knowledge-based Approaches • Target family based approaches • BIOS – Protein domain based designs • Privileged Scaffolds • Protein Secondary Structure Mimetics: α-helix/β-turn • Co-factor mimetics: ATP, NADP, FAD, Co-A, SAM, etc. | 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 and 10: Cheminformatics Platform for Select
Page 11 and 12: Evaluation Scheme for Combinatorial
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: A general strategy for creating “
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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