Integration of virtual screening into the drug discovery process.

doi:10.2174/1389557043403044

Paper

DOI: 10.2174/1389557043403044

Integration of virtual screening into the drug discovery process.

Published Nov 30, 2004 · D. Chin, C. Chuaqui, J. Singh

Mini reviews in medicinal chemistry

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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.

Study Snapshot

Virtual screening, using docking and predictive ADME methods, has identified novel active compounds and improved drug discovery processes, but extensive validation is needed.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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