A molecular informatics view on best practice in multi-parameter compound optimization.
Drug Discov Today
; 16(13-14): 555-68, 2011 Jul.
Article
em En
| MEDLINE
| ID: mdl-21605698
ABSTRACT
The difference between biologically active molecules and drugs is that the latter balance an array of related and unrelated properties required for administration to patients. Inevitability, during optimization, some of these multiple factors will conflict. Although informatics has a crucial role in addressing the challenges of modern compound optimization, it is arguably still undervalued and underutilized. We present here some of the basic requirements of multi-parameter drug design, the crucial role of informatics and examples of favorable practice. The most crucial of these best practices are the need for informaticians to align their technologies and insights directly to discovery projects and for all scientists in drug discovery to become more proficient in the use of in silico methods.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Simulação por Computador
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Desenho de Fármacos
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Biologia Computacional
Tipo de estudo:
Guideline
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Prognostic_studies
Limite:
Humans
Idioma:
En
Ano de publicação:
2011
Tipo de documento:
Article