Quantum isostere database: A web-based tool using quantum chemical topology to predict bioisosteric replacements for drug design

Journal of Chemical Information and Modeling

Volumn 49, Issue 6, 2009, Pages 1497-1513

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

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

^b GLAXOSMITHKLINE   (United Kingdom)

^c UNIVERSITY OF BASEL   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

BIOACTIVITY; CALCULATIONS; COMPUTATIONAL CHEMISTRY; DATABASE SYSTEMS; PHYSICAL PROPERTIES; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUERY PROCESSING; WEBSITES;

AB INITIO CALCULATIONS; AB INITIO STRUCTURE; CHEMICAL CHARACTERISTIC; CHEMICAL ENVIRONMENT; DONOR AND ACCEPTOR; ELECTROSTATIC POTENTIAL ENERGY; ENERGY CONFORMERS; QUANTUM CHEMICAL TOPOLOGY;

CONFORMATIONS;

AMIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DRUG DESIGN; ELECTRON; FACTUAL DATABASE; HYDROGEN BOND; INFORMATION RETRIEVAL; INTERNET; QUANTUM THEORY; SURFACE PROPERTY;

AMIDES; DATABASES, FACTUAL; DRUG DESIGN; ELECTRONS; HYDROGEN BONDING; INFORMATION STORAGE AND RETRIEVAL; INTERNET; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SURFACE PROPERTIES;

EID: 67650088853     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci900085d     Document Type: Article

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