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.