Building a Chemical Space Based on Fragment Descriptors
- Pp. 36-59 (24)Igor I. Baskin and Alexandre Varnek
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.