Abstracts of QSAR related Publications

• Book ID: 102679864
• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 530 KB
• Volume: 20
• Category: Article
• ISSN: 1611-020X
• DOI: 10.1002/1521-3838(200110)20:3<249::aid-qsar249>3.0.co;2-i

✦ Synopsis

Data taken from the literature: Database [10 000 thrombin-like compounds selected from the Available Chemicals Dictionary (ACD)]; Crystal structure [X-ray crystal structure of the NAPAP ligand and its complementary thrombin structure have been retrieved from the Brookhaven Protein Data Bank (code: 1dwd)].

Computational methods:

Molecular modeling [3D structures of the ACD database molecules were generated using CORINA, Gasteiger-Marsili atomic charges were calculated with Sybyl v6.5, all docking calculations were performed using DOCK v4.0, sphere centers for matching with ligand atoms during docking were generated in the ligand binding site with SPHGEN, initial sphere sets were manually reduced using Sybyl v6.5 to yield sets of 20-30 well dispersed spheres, DOCK scoring grids were generated employing CHEMGRID using a 0.3 A ˚grid spacing and a 4r distance-dependent dielectric, 250