Building a Chemical Space Based on Fragment Descriptors

Author(s): Igor Baskin, Alexandre Varnek

Journal Name: Combinatorial Chemistry & High Throughput Screening
Accelerated Technologies for Biotechnology, Bioassays, Medicinal Chemistry and Natural Products Research

Volume 11 , Issue 8 , 2008

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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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Article Details

Year: 2008
Page: [661 - 668]
Pages: 8
DOI: 10.2174/138620708785739907
Price: $65

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