Building a chemical space based on fragment descriptors.
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.
Baskin
Igor
I
Laboratoire d'Infochimie, UMR 7177 CNRS, Université Louis Pasteur, 4 rue B. Pascal, Strasbourg, France.
Varnek
Alexandre
A
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