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
Combinatorial Chemistry & High Throughput Screening
Title: Building a Chemical Space Based on Fragment Descriptors
Volume: 11 Issue: 8
Author(s): Igor Baskin and Alexandre Varnek
Affiliation:
Keywords: Fragmental approach, fragment descriptors, QSAR, QSPR, filtering, similarity, virtual screening, in silico design
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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Cite this article as:
Baskin Igor and Varnek Alexandre, Building a Chemical Space Based on Fragment Descriptors, Combinatorial Chemistry & High Throughput Screening 2008; 11 (8) . https://dx.doi.org/10.2174/138620708785739907
DOI https://dx.doi.org/10.2174/138620708785739907 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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