Baskin Igor, Varnek Alexandre
Laboratoire d'Infochimie, UMR 7177 CNRS, Université Louis Pasteur, 4 rue B. Pascal, Strasbourg, France.
Comb Chem High Throughput Screen. 2008 Sep;11(8):661-8. doi: 10.2174/138620708785739907.
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.
过滤、相似性搜索以及使用定量构效关系/定量构性关系（QSAR/QSPR）模型进行直接活性评估。文中考虑了几个案例研究。结果表明，片段描述符的强大之处源于其通用性、极高的计算效率、解释的简易性和多功能性。
