Fragment descriptors in structure-property modeling and virtual screening.
This chapter 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.
Varnek
Alexandre
A
Laboratory of Chemoinformatics, UMR7177 CNRS, University of Strasbourg, Strasbourg, France.
D003198:Computer Simulation; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D012984:Software