Building a Chemical Space Based on Fragment Descriptors

Igor      Baskin; Alexandre      Varnek

doi:10.2174/138620708785739907

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

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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

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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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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