Virtual computational chemistry laboratory - Design and description

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 6, 2005, Pages 453-463

  Tetko, Igor V ^a,b   Gasteiger, Johann ^c   Todeschini, Roberto ^d   Mauri, Andrea ^d   Livingstone, David ^e   Ertl, Peter ^f   Palyulin, Vladimir A ^g   Radchenko, Eugene V ^g   Zefirov, Nikolay S ^g   Makarenko, Alexander S ^h   Tanchuk, Vsevolod Yu ^a   Prokopenko, Volodymyr V ^a  

^a INSTITUTE OF BIOORGANIC CHEMISTRY AND PETROCHEMISTRY   (Ukraine)

^b INSTITUTE OF EPIDEMIOLOGY   (Germany)

^c UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^d UNIVERSITY OF MILANO BICOCCA   (Italy)

^e Centre for Molecular Design   (United Kingdom)

^f NOVARTIS PHARMA AG   (Switzerland)

^g MOSCOW STATE UNIVERSITY   (Russian Federation)

^h NATIONAL TECHNICAL UNIVERSITY OF UKRAINE   (Ukraine)

Author keywords

Drug design; Indices calculation; Model generation and validation; On line analysis; Physico chemical property predictions

Indexed keywords

CHEMICAL ANALYSIS; CLIENT SERVER COMPUTER SYSTEMS;

CHEMISTRY LABORATORY; DRUG DESIGN; INDEX CALCULATION; LABORATORY DESIGN; MODEL GENERATION; MODEL VALIDATION; ON-LINE ANALYSIS; PHYSICO-CHEMICAL PROPERTY PREDICTION; PHYSICOCHEMICAL PROPERTY; PROPERTY PREDICTIONS;

COMPUTATIONAL CHEMISTRY;

CHEMICAL COMPOUND; DRUG;

ARTICLE; COMPUTER PROGRAM; DATA ANALYSIS; DRUG DESIGN; INTERNET; LIPOPHILICITY; MATHEMATICAL COMPUTING; MODEL; ONLINE ANALYSIS; PHYSICAL CHEMISTRY; PREDICTION; PRIORITY JOURNAL; SOLUBILITY; STATISTICS; TECHNOLOGY; VALIDATION PROCESS;

EID: 27344459398     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-8694-y     Document Type: Article

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