Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment

Journal of Computational Chemistry

Volumn 30, Issue 8, 2009, Pages 1300-1318

  Devereux, Michael ^a,c   Popelier, Paul L A ^a   McLay, Iain M ^b  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b GLAXOSMITHKLINE   (United Kingdom)

^c UNIVERSITY OF BASEL   (Switzerland)

Author keywords

Ab initio; Atoms in molecules; Bio isosterism; Conformation; Drug design; Quantum chemical topology; Transferability

Indexed keywords

AB INITIO; ATOMS IN MOLECULES; BIO-ISOSTERISM; DRUG DESIGN; QUANTUM CHEMICAL TOPOLOGY; TRANSFERABILITY;

ATOMS; MOLECULES;

CONFORMATIONS;

ORGANIC COMPOUND;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; FACTUAL DATABASE; QUANTUM THEORY; STEREOISOMERISM;

COMPUTER SIMULATION; DATABASES, FACTUAL; MODELS, CHEMICAL; MOLECULAR CONFORMATION; ORGANIC CHEMICALS; QUANTUM THEORY; STEREOISOMERISM;

EID: 66449089141     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21146     Document Type: Article

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