先导化合物发现.ppt

* 保泰松的代谢活化 6、幸运 结构解析错误 Penicillin Chlordiazepoxide (Roche) cisplatin carboplatin oxaliplatin lobaplatin More good luck: Target Library Synthesis Full screening Lipinskis RO5 Fragment grow, link and merge Fragments: Fragment-based Screening High Throughput Screening 102 ~104 RO3 compounds (~106 compounds, ~$$2M/Screening) Small is better (sample bigger chemical space, higher hit rate, higher Ligand Efficiency, less false positive results, more intuitive to medicinal chemists) 7、Fragment based lead discovery Fragment Library Target X-ray / NMR Structures b c a NMR Competitive Binding Ex