Computational Chemistry as an Integral Component of Lead Generation

Author(s): Olivier Roche, Wolfgang Guba.

Journal Name: Mini-Reviews in Medicinal Chemistry

Volume 5 , Issue 7 , 2005

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From library shaping to ADME-Tox prediction via virtual screening, computational chemistry is an integral component of Lead Generation. It provides a series of tools that help focusing on compounds with a balanced pharmacodynamic and ADME-Tox profile together with a high potential to optimize potency and selectivity.

Keywords: lead generation, virtual screening, adme, library design, lead-likeness, frequent hitters, similarity, clustering, complexity

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Article Details

Year: 2005
Page: [677 - 683]
Pages: 7
DOI: 10.2174/1389557054368826
Price: $58