Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis.
SAR QSAR Environ Res
; 14(5-6): 321-8, 2003.
Article
em En
| MEDLINE
| ID: mdl-14758976
ABSTRACT
Web-based tools offer many advantages for processing chemical information, most notably ease of use and high interactivity. Therefore more and more pharmaceutical companies are using web technology to deliver sophisticated molecular processing tools directly to the desks of their chemists, to assist them in the process of designing and developing new drugs. In this paper, the web-based cheminformatics system developed at Novartis and currently used by more than thousand users is described. The system allows various molecular modeling and molecular processing tasks, including the calculation of molecular and substituent properties, property-based virtual screening, visualization of molecules, bioisosteric design, diversity analysis, and support of combinatorial chemistry. The methodology to calculate various molecular properties relevant to drug design is described, including the prediction of intestinal absorption, blood-brain barrier penetration, efflux, and water solubility. Information about the web technology used is also provided.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Informática Médica
/
Desenho de Fármacos
/
Modelos Moleculares
/
Internet
/
Indústria Farmacêutica
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Limite:
Humans
Idioma:
En
Revista:
SAR QSAR Environ Res
Assunto da revista:
SAUDE AMBIENTAL
Ano de publicação:
2003
Tipo de documento:
Article
País de afiliação:
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