Building a Chemical Space Based on Fragment Descriptors

Title: Building a Chemical Space Based on Fragment Descriptors

VOLUME: 11 ISSUE: 8

Author(s):Igor Baskin and Alexandre Varnek

Affiliation:Laboratoire d'Infochimie, UMR 7177 CNRS, Universite Louis Pasteur, 4, rue B. Pascal, Strasbourg 67000, France.

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.

Cite this article as:

Igor Baskin and Alexandre Varnek, “ Building a Chemical Space Based on Fragment Descriptors”, Combinatorial Chemistry & High Throughput Screening (2008) 11: 661. https://doi.org/10.2174/138620708785739907

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