北京大學(xué)理論生物學(xué)中心及分子設(shè)計(jì)課題組介紹(完整版)
【正文】 DSorted Number B e s t R M S D P o s t D o c k i n g s e l e c t i o n S c o r e D o c k E n e r g y D o c k C h e m i c a l D o c k基于晶體復(fù)合物重構(gòu)的打分函數(shù)評(píng)價(jià)（剛性對(duì)接） Tao P, Lai LH. Protein ligand docking based on empirical method for binding affinity estimation. Journal of ComputerAided Molecular Design 2023。 2023年 12月 31日以前注冊(cè)的用戶 XLOGP SCORE LIGBUILDER AOS/APS PP_SITE ASPLOGP PLOGP DGA GGA 合計(jì) 總用戶 243 192 314 38 11 1 35 1 834 具有自主知識(shí)產(chǎn)權(quán)的藥物設(shè)計(jì)程序 蛋白質(zhì)與配體作用研究 藥物設(shè)計(jì)程序用戶分析 蛋白質(zhì)與配體作用研究 絕大多數(shù)為國外用戶 包括國際上著名大學(xué)、研究單位的學(xué)者及大制藥公司 Novo Nordisk, Denmark BASF AG, Germany Bayer AG, Germany Eli Lilly, USA Dupont, USA Merck, USA Abbott Lab, USA Pfizer Central Research, USA SmithKline Beecham Pharm, USA UCSF Harvard Medical School Yale University MIT Oxford Cambridge University of London Kyoto University University of Washington Uppsala University PSIDOCK: A Highly Efficient Approach to Flexible Ligand Docking Jianfeng Pei, Qi Wang, Qingliang Li, Zhenming Liu, Kun Yang and Luhua Lai, submitted to JMC Randomly create a population of solutionsCompare the first M elite solutions with thelast N solutions stored in the tabu list. Ifa elite solution is tabu, randomly mutate itGeic evolving operations includingcrossover, mutation, replacement and sortIs convergencecriterion met?Record the best solution in the polul
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