北京大學(xué)理論生物學(xué)中心-全文預(yù)覽
【正文】 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 polulationto end of the tabu listCompare all but the last K solutions in thepopulation with all solutions stored in thetabu list. If a solution is tabu, randomlymutate itEndRandomly mutate the K solutions in the endof the populationSet a Llength empty tabu listIs tabu list full?Maximum geic iterationtimes reached?NoYesYesNoYesNo1 1 0 1 1 2 0 2 1 3 0 3 1 4 0 4 0 5 5020406080 O n e PSI D O C K ru n T e n PSI D O C K ru n sSucess Rate (%)N u m b e r o f H e a v y At o m s7 0 6 0 5 0 4 0 3 0 2 0 1 07 06 05 04 03 02 01 0PSIDOCK Docking Affinity (kJ/mol)Ex p e ri m e n t a l Bi n d i n g Af f i n i t y (k J/ m o l ) 致 謝 國家自然科學(xué)基金委 科技部 教育部 北京大學(xué) 王任小博士 裴劍鋒博士 劉振明 李博 李清亮 石磊 楊坤 馬文喆 謝謝觀看 /歡迎下載 BY FAITH I MEAN A VISION OF GOOD ONE CHERISHES AND THE ENTHUSIASM THAT PUSHES ONE TO SEEK ITS FULFILLMENT REGARDLESS OF OBSTACLES. BY FAITH I BY FAITH 。 根據(jù)實(shí)驗(yàn)結(jié)果，作者認(rèn)為 SCORE的計(jì)算結(jié)果更準(zhǔn)確， 因此用 SCORE來預(yù)測 5個選定的高活性抑制劑對其他 4個類似的酶的親和力，用來判斷抑制劑的選擇性。 J. Med. Chem.。 Biochemistry,
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