Chapter 2

Building a Chemical Space Based on Fragment Descriptors

Igor I. Baskin and Alexandre Varnek

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.

Total Pages: 36-59 (24)

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