title: Fragment descriptors in structure-property modeling and virtual screening.
abstract: 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.
authors.affiliation: Laboratory of Chemoinformatics, UMR7177 CNRS, University of Strasbourg, Strasbourg, France.
authors.forename: Alexandre
authors.initials: A
authors.lastname: Varnek
mesh_terms: D003198:Computer Simulation; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D012984:Software