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arXiv · 1311.3723

Fragment Descriptors in Virtual Screening

Igor I. Baskin·Alexandre Varnek
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Abstract

This article reviews the application of fragment descriptors at different stages of virtual screening: filtering, similarity search, and direct activity assessment using QSAR/QSPR models. Several case studies are considered. It is demonstrated that the power of fragment descriptors stems from their universality, very high computational efficiency, simplicity of interpretation and versatility.

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Igor I. Baskin, Alexandre Varnek. 2013-11-15. Fragment Descriptors in Virtual Screening. https://doi.org/10.2174/9781608057450113010005

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