Advances in Combinatorial Chemistry & High Throughput Screening

Building a Chemical Space Based on Fragment Descriptors

Author(s): Igor I. Baskin and Alexandre Varnek

Pp: 36-59 (24)

DOI: 10.2174/9781608057450113010005

* (Excluding Mailing and Handling)

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.


Keywords: Fragmental approach, fragment descriptors, QSAR, QSPR, filtering, similarity, virtual screening, in silico design.

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