Shape-based virtual screening with volumetric aligned molecular shapes

Journal of Computational Chemistry

Volumn 35, Issue 25, 2014, Pages 1824-1834

  Koes, David Ryan ^a   Camacho, Carlos J ^a  

^a UNIVERSITY OF PITTSBURGH SCHOOL OF MEDICINE   (United States)

Author keywords

GSS tree; molecular shape; shape constraints; shape indexing; virtual screening

Indexed keywords

CHEMISTRY; COMPUTATIONAL CHEMISTRY;

GSS TREE; MOLECULAR SHAPES; SHAPE CONSTRAINTS; SHAPE INDEXING; VIRTUAL SCREENING;

BENCHMARKING;

LIGAND;

ALGORITHM; CHEMICAL STRUCTURE; COMPUTER SIMULATION; DRUG SCREENING; PROCEDURES; TIME;

ALGORITHMS; COMPUTER SIMULATION; DRUG EVALUATION, PRECLINICAL; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; TIME FACTORS;

EID: 84906788164     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23690     Document Type: Article

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