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

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Co-factors Bioactive Motifs with Conserved Binding Sites in Enzymes | Obernai| 20.06.10 | Edgar Jacoby
Ligands vs. domains and folds that bind them Analysis of PDB – Cofactor Binding Sites Open Large Potential Target Space Ligands Full name of ligands Number of domains Number of folds PLP Pyridoxal-5'-phosphate 17 10 TDP ThiaminDiphosphate 36 10 SAM S-adenosylmethionine 41 13 COA CoenzymeA 29 14 GTP Guanosine-5'-triphosphate 26 15 AMP AdenosineMonophosphate 29 15 NAP NadpNicotinamide-adenine-dinucleotidePhosphate 73 16 FMN FlavinMononucleotide 122 16 NDP NadphDihydro-nicotinamide-adenine-dinucleotidePhosphate 44 18 ANP PhosphoaminophosphonicAcid-adenylateEster 59 19 FAD Flavin-adenineDinucleotide 152 21 NAD Nicotinamide-adenine-dinucleotide 149 27 GDP Guanosine-5'-diphosphate 86 29 ADP Adenosine-5'-diphosphate 137 31 ATP Adenosine-5'-triphosphate 97 35 Distribution patterns of small-molecule ligands in the protein universe and implications for origin of life and drug discovery Hong-Fang Ji , et al. Genome Biology 2007, 8:R176doi:10.1186/gb-2007-8-8-r176 | 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: Privileged structures GPCRs The 2-a
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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