Novel approach for chemotype hopping based on annotated databases of chemically feasible fragments and a prospective case study: new melanin concentrating hormone antagonists.
J Med Chem
; 52(7): 2076-89, 2009 Apr 09.
Article
em En
| MEDLINE
| ID: mdl-19290642
ABSTRACT
A novel strategy for chemotype hopping, based on annotated databases of chemically feasible fragments and their oriented functionalization, is presented. A three-dimensional (3D) similarity analysis of project-oriented functionalized scaffolds provides a prioritized proposal for synthesis with the most appropriate linkers and optimal regiochemistry on R-groups. This strategy maximizes the potential of proprietary and commercially available compounds. A retrospective and prospective case study, on melanin concentrating hormone (MCH) antagonists, showing the impact on the drug discovery process of this new strategy by maintaining primary activity and improving key ADME/Tox property while enhancing intellectual property (IP) position is demonstrated.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Hormônios Hipofisários
/
Preparações Farmacêuticas
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Bases de Dados Factuais
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Relação Quantitativa Estrutura-Atividade
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Descoberta de Drogas
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Hormônios Hipotalâmicos
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Melaninas
Idioma:
En
Ano de publicação:
2009
Tipo de documento:
Article