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

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Chemoinformatics: Quo vadis Molecular Informatics Field of Informatics Primary Data Similarity Relationships Key Applications Bio- Protein Sequences Sequence Alignments Function Inference Structure Determination Protein Structures Structure Alignments Function Inference Structural Site Annotation Binding Sites Site Alignments Target Hopping, Cross Reactivity, Selectivity, Opportunity Mining Sites+Ligands Binding Mode Alignments Enhanced Screening, Scaffold Hopping, Novel Scaffolds Small Molecule Docking Chem- Small Molecules Molecular Similarities Screening Courtesy of Dr. D. Debe, Eidogen-Sertanty | Obernai| 20.06.10 | Edgar Jacoby
Chemoinformatics: Quo vadis Chemical Systems Biology – Compound-pathway maps | 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 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: Chemoinformatics: Quo vadis Towards
Page 49: Recent Publications | Obernai| 20.0

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