Structural artifacts in protein-ligand X-ray structures: Implications for the development of docking scoring functions

Journal of Medicinal Chemistry

Volumn 52, Issue 18, 2009, Pages 5673-5684

  Søndergaard, Chresten R ^a   Garrett, Alison Elizabeth ^a   Carstensen, Tommy ^a   Pollastri, Gianluca ^a   Nielsen, Jens Erik ^a  

^a UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

1 ACETYL 3 METHYLPIPERIDINE; 2 CARBOXYARABINITOL 1,5 DIPHOSPHATE; ARABINITOL; ENZYME INHIBITOR; LIGAND; PEPTIDYLPROLYL ISOMERASE; PIPERIDINE DERIVATIVE; PROTEIN; PROTEINASE; RIBULOSEBISPHOSPHATE CARBOXYLASE; UNCLASSIFIED DRUG; WATER;

ALGORITHM; ARTICLE; ARTIFACT REDUCTION; BINDING AFFINITY; COMPUTER PROGRAM; CORRELATION ANALYSIS; CRYSTAL STRUCTURE; DATA BASE; DRUG BINDING SITE; DRUG PROTEIN BINDING; DRUG STRUCTURE; MOLECULAR DOCKING; PREDICTIVE VALIDITY; PROTEIN DOCKING SCORING FUNCTION; PROTEIN INTERACTION; PROTEIN STRUCTURE; SCORING SYSTEM; X RAY CRYSTALLOGRAPHY;

ARTIFACTS; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DRUG EVALUATION, PRECLINICAL; INTERNET; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEINS; REPRODUCIBILITY OF RESULTS; WATER;

EID: 70349211754     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm8016464     Document Type: Article

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