Advances in Combinatorial Chemistry & High Throughput Screening

Volume 1

by

Rathnam Chaguturu

DOI: 10.2174/97816080574501130101
eISBN: 978-1-60805-745-0, 2013
ISBN: 978-1-60805-746-7
ISSN: 2589-2835 (Print)
ISSN: 2214-515X (Online)



Indexed in: EBSCO.

Advances in Combinatorial Chemistry & High Throughput Screening, is an e-book series comprising updated research arti...[view complete introduction]
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Building a Chemical Space Based on Fragment Descriptors

- Pp. 36-59 (24)

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.

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