title: Building a chemical space based on fragment descriptors.
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.
authors.affiliation: Laboratoire d'Infochimie, UMR 7177 CNRS, Université Louis Pasteur, 4 rue B. Pascal, Strasbourg, France.
authors.forename: Igor
authors.initials: I
authors.lastname: Baskin
authors.forename: Alexandre
authors.initials: A
authors.lastname: Varnek
mesh_terms: D002626:Chemistry, Pharmaceutical; D003198:Computer Simulation; D019992:Databases as Topic / Q000458:organization & administration / Q000592:standards; D016503:Drug Delivery Systems; D023281:Genomics; D021281:Quantitative Structure-Activity Relationship