Advances in Combinatorial Chemistry & High Throughput Screening

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Advances in Combinatorial Chemistry & High Throughput Screening, is an e-book series comprising updated research articles previously published in the impact factor journal, Combinatorial Chemistry & ...
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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.

Keywords:

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

Affiliation:

Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, 4, rue B. Pascal, Strasbourg 67000, France.