Integration of Virtual Screening into the Drug Discovery Process

D.   N.   Chin; C.   E.   Chuaqui; J.      Singh

doi:10.2174/1389557043403044

Abstract

Advances in high-throughput virtual screening using docking, predictive ADME methods and their integration with informatics and high-performance computing are reviewed. Docking approaches have led to the identification of novel active compounds. Predictive ADME methods have improved on selective test sets with broader training sets, though extensive validation is lacking.

Keywords: virtual screening, docking, predictive adme, informatics

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Mini-Reviews in Medicinal Chemistry

Title: Integration of Virtual Screening into the Drug Discovery Process

Volume: 4 Issue: 10

Author(s): D. N. Chin, C. E. Chuaqui and J. Singh

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Keywords: virtual screening, docking, predictive adme, informatics

Abstract: Advances in high-throughput virtual screening using docking, predictive ADME methods and their integration with informatics and high-performance computing are reviewed. Docking approaches have led to the identification of novel active compounds. Predictive ADME methods have improved on selective test sets with broader training sets, though extensive validation is lacking.

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Chin N. D., Chuaqui E. C. and Singh J., Integration of Virtual Screening into the Drug Discovery Process, Mini-Reviews in Medicinal Chemistry 2004; 4 (10) . https://dx.doi.org/10.2174/1389557043403044