Computational Chemistry as an Integral Component of Lead Generation

Olivier      Roche; Wolfgang      Guba

doi:10.2174/1389557054368826

Abstract

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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Mini-Reviews in Medicinal Chemistry

Title: Computational Chemistry as an Integral Component of Lead Generation

Volume: 5 Issue: 7

Author(s): Olivier Roche and Wolfgang Guba

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

Abstract: 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.

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Roche Olivier and Guba Wolfgang, Computational Chemistry as an Integral Component of Lead Generation, Mini-Reviews in Medicinal Chemistry 2005; 5 (7) . https://dx.doi.org/10.2174/1389557054368826