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Combinatorial Chemistry & High Throughput Screening

Editor-in-Chief

ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

Building a Chemical Space Based on Fragment Descriptors

Author(s): Igor Baskin and Alexandre Varnek

Volume 11 , Issue 8 , 2008

Page: [661 - 668] Pages: 8

DOI: 10.2174/138620708785739907

Price: $65

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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