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

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Chemistry, Biology, Informatics Based Compound Selection 0. The existing archive descriptor space Similar to Know MDDR Actives and Drugs 1. Select from container 1: (target family related affinity) high density, similarity
Substructure/Fragment Filters Definition of the Exclusion-Criteria: A: Don't store in MCS B: Don't produce as solution or store in SOLAR C: Don' buy (but take for free) ID Structure Chemical Description 33 A Archive Exclusion Flag Toxic Unintersting Uninteresting Reactive O carbonic acid nitriles Y Y N N 34 A O O * O * * O O S O * * O O P O * acyclic acid anhydrides including phoshonates and phosphinates, but not di- and triphospates Y Y N O O O O O O P O P S * S O P O S * * * * not: O O P O O P O O O 35 B O O * O * O O S * O * O O P * O * cyclic acid anhydrides including phoshonates and phosphinates, but not di- and triphospates Y Y N O O P O P * O O S O S * * O O S P * O * not: O O P O O O P O O 36 C H O acyclic alkyl carbamates Y N N H O N | 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: Externally Available Chemistry Spac
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 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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