Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles

Journal of Computational Chemistry

Volumn 29, Issue 14, 2008, Pages 2445-2459

  Cruz Monteagudo, Maykel ^a,b   Borges, Fernanda ^a   Cordeiro, M Natália D S ^a  

^a UNIVERSITY OF PORTO   (Portugal)

^b CENTRAL UNIVERSITY OF LAS VILLAS   (Cuba)

Author keywords

Chemoinformatics; Drug discovery; Global QSAR; Multiobjective optimization; NSAIDs; Overall desirability function; Ulcerogenic index

Indexed keywords

AMINES; ARSENIC COMPOUNDS; CHEMOTHERAPY; CHLORINE COMPOUNDS; DRUG DELIVERY; DRUG DOSAGE; GLOBAL OPTIMIZATION; KETONES; OPTIMIZATION; SET THEORY; STRUCTURAL OPTIMIZATION; SULFUR COMPOUNDS;

ALKYL SUBSTITUENTS; CHEMOINFORMATICS; DESIRABILITY FUNCTIONS; DRUG CANDIDATES; DRUG DISCOVERY; GLOBAL QSAR; MULTI OBJECTIVES; NSAIDS; OVERALL DESIRABILITY FUNCTION; PREDICTOR VARIABLES; QSAR STUDIES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDIES; QUINAZOLINE; RATIONAL DESIGN; SIMULTANEOUS OPTIMIZATION; ULCEROGENIC INDEX;

MULTIOBJECTIVE OPTIMIZATION;

ANALGESIC AGENT; ANTIINFLAMMATORY AGENT; NONSTEROID ANTIINFLAMMATORY AGENT; QUINAZOLINONE DERIVATIVE;

ARTICLE; CHEMISTRY; DRUG DESIGN; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY; STATISTICAL MODEL;

ANALGESICS; ANTI-INFLAMMATORY AGENTS; ANTI-INFLAMMATORY AGENTS, NON-STEROIDAL; DRUG DESIGN; MODELS, STATISTICAL; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; QUINAZOLINONES;

EID: 52649100411     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20994     Document Type: Article

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