Building a Chemical Space Based on Fragment Descriptors
Igor I. Baskin, Alexandre A. Varnek · Combinatorial Chemistry & High Throughput Screening · 2008
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. Keywords: Fragmental approach, fragment descriptors, QSAR, QSPR, filtering, similarity, virtual screening, in silico design