A neural networks-based drug discovery approach and its application for designing aldose reductase inhibitors

Journal of Molecular Graphics and Modelling

Volumn 24, Issue 4, 2006, Pages 244-253

  Hu, LiHong ^a   Chen, GuanHua ^a   Chau, Raymond Ming Wah ^a  

^a UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

ARIs; Neural networks; QSAR

Indexed keywords

BINDING ENERGY; ENZYME INHIBITION; ENZYMES; NEURAL NETWORKS; QUANTUM THEORY;

COMPUTER DOCKING; ELECTRONEGATIVITY; MOLAR VOLUME;

DRUG PRODUCTS;

6' CHLORO 3' METHYLSPIRO[IMIDAZOLIDINE 4,4'(1'H) QUINAZOLINE] 2,2',5(3'H) TRIONE; 6' CHLORO 7' METHYL 3' METHYLSPIRO[IMIDAZOLIDINE 4,4'(1'H) QUINAZOLINE] 2,2',5(3'H) TRIONE; 6' CYANO 7' ETHOXYLCARBONYL 8' FLUORO 3' METHYLSPIRO[IMIDAZOLIDINE 4,4'(1'H) QUINAZOLINE] 2,2',5(3'H) TRIONE; 6',8' FLUORO 7' ETHYL 3' METHYLSPIRO[IMIDAZOLIDINE 4,4'(1'H) QUINAZOLINE] 2,2',5(3'H) TRIONE; 6',8' FLUORO 7' METHYLENECARBOXYLIC ACID 3' METHYLSPIRO[IMIDAZOLIDINE 4,4'(1'H) QUINAZOLINE] 2,2',5(3'H) TRIONE; 6',8' FLUORO 7' N,N DIMETHYLAMINE 3' METHYLSPIRO[IMIDAZOLIDINE 4,4'(1'H) QUINAZOLINE] 2,2',5(3'H) TRIONE; 6',8' FLUORO 7' VINYL 3' METHYLSPIRO[IMIDAZOLIDINE 4,4'(1'H) QUINAZOLINE] 2,2',5(3'H) TRIONE; ALDEHYDE REDUCTASE; ALDOSE REDUCTASE INHIBITOR; FIDARESTAT; SPIRO COMPOUND; TOLRESTAT; UNCLASSIFIED DRUG;

ARTICLE; ARTIFICIAL NEURAL NETWORK; COMPUTER AIDED DESIGN; DRUG DESIGN; DRUG POTENCY; DRUG PROTEIN BINDING; DRUG SCREENING; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM MECHANICS;

ALDEHYDE REDUCTASE; BINDING SITES; DRUG DESIGN; ENZYME INHIBITORS; INHIBITORY CONCENTRATION 50; LIGANDS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NEURAL NETWORKS (COMPUTER); PROTEIN STRUCTURE, TERTIARY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 28944447255     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2005.09.002     Document Type: Article

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