Shao, Yi-MingYi-MingShaoYang, Wen-BinWen-BinYangPeng, Hung-PinHung-PinPengHsu, Min-FengMin-FengHsuTsai, Keng-ChangKeng-ChangTsaiKuo, Tun-HsunTun-HsunKuoWang, Andrew H.-J.Andrew H.-J.WangLiang, Po-HuangPo-HuangLiangLin, Chun-HungChun-HungLinYang, An-SueiAn-SueiYangWong, Chi-HueyChi-HueyWong2010-10-212018-07-062010-10-212018-07-062007http://ntur.lib.ntu.edu.tw//handle/246246/218253In a successful example of lead optimization by computer modeling prediction, computational technology was used to optimize a lead inhibitor (TL-3) of the SARS-CoV 3CL protease. A novel C2-symmetric diol (1) was then designed and synthesized, and displayed higher affinity than the original lead compound by one order of magnitude in its inhibition constant (0.6→0.073 μM). We believe that this approach has provided a platform for further lead optimization. (Chemical Equation Presented). © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.en-US[SDGs]SDG1210.1002/cbic.200700254http://ntur.lib.ntu.edu.tw/bitstream/246246/218253/-1/47.pdf