Molecular descriptors for drugs: A discriminant analysis
Philippine Journal of Health Research and Development
;
(4): 58-64, 2019.
Artigo
em Inglês
| WPRIM
| ID: wpr-997634
ABSTRACT
Background@#The biological activity of a compound is assumed to be encoded in its chemical composition and geometric structure, from which physico-chemical, electrotopological, and graph theory-derived properties can be determined.@*Objective@#This study aimed to identify the molecular descriptors derived from Dragon® 6 software that can discriminate compounds as drug or nondrug@*Methodology@#Over 4000 molecular properties were obtained for approximately 2000 known drugs and 2000 nondrugs on which Linear Discriminant Analysis was performed. @*Results@#Compounds can be discriminated between drug and nondrug with 81% accuracy using only two molecular descriptors, the information index HVcpx and the topological index MDDD. @*Conclusion@#A “Rule of Three” (HVcpx ≤ 3 and MDDD ≥ 30) seems to confer druglikeness in compounds. This rule can be used as additional filter in high throughput screening of compounds in any drug discovery research.
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Índice:
WPRIM (Pacífico Ocidental)
Assunto principal:
Análise Discriminante
/
Descoberta de Drogas
Idioma:
Inglês
Revista:
Philippine Journal of Health Research and Development
Ano de publicação:
2019
Tipo de documento:
Artigo
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