Discovery - The Cambridge Crystallographic Data Centre (CCDC)

Thread	Author	Last Post	Replies
distance constraint from fixed cofactor to substrate (ligand to be docked)	Anonymous	Mon, 26 Nov 2018 17:09:50 GMT Anonymous	14
Renumbering Atoms in mol2 files to create specific constraints for GOLD Docking	Suliman Sharif	Sat, 22 Apr 2017 05:43:31 GMT Suliman Sharif	0
Script to compare protein bound ligand conformations to CSD Conformer	Alicia Higueruelo	Fri, 11 Dec 2015 14:06:23 GMT Alicia Higueruelo	1
Script to filter molecular conformers with unusual torsion angles	Paul Sanschagrin	Mon, 06 Jul 2015 14:04:43 GMT Paul Sanschagrin	0
Script to merge GOLD docking results	Paul Sanschagrin	Mon, 06 Jul 2015 13:48:11 GMT Paul Sanschagrin	0
Script to extract unique rings of a specified size from the CSD	Christin Schaerfer	Mon, 06 Jul 2015 10:52:42 GMT Christin Schaerfer	0

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Discovery (ligand design, geometry assessment, protein-ligand interactions, etc.)