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


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.


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


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