Total number of scores: 87 Number of scores not constant:81 The following scores will be removed because being constant: GCSSMetal GGSSHBInt GPLPSMetal OECSMetal OECCG3Metal OEPLPMetal Ranking of score D6Continuous correlated with rankings of scores: D6ContinuousVDW D6Grid D6GridVDW D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6ContinuousVDW correlated with rankings of scores: D6Grid D6GridVDW D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES Ranking of score D6Grid correlated with rankings of scores: D6GridVDW D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6GridVDW correlated with rankings of scores: D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6HawkinsVDW correlated with rankings of scores: D6Pbsa D6PbsaVDW Ranking of score D6HawkinsSA correlated with rankings of scores: D6PbsaSA Ranking of score D6Pbsa correlated with rankings of scores: D6PbsaVDW Ranking of score D6SASA correlated with rankings of scores: D6SASAComLigTot Ranking of score D6SASAPercPhobicExpo correlated with rankings of scores: D6SASAComPhobic Ranking of score GASP correlated with rankings of scores: GASPNoSimplex Ranking of score GASPASP correlated with rankings of scores: GASPS Ranking of score GASPDEClash correlated with rankings of scores: GCSDeClash Ranking of score GASPDeInt correlated with rankings of scores: GCSDeInt Ranking of score GChemscore correlated with rankings of scores: GCSNoSimplex Ranking of score GCSSHB correlated with rankings of scores: GPLPSHB Ranking of score GGoldscore correlated with rankings of scores: GGSNoSimplex Ranking of score GPlp correlated with rankings of scores: GPLPNoSimplex Ranking of score OEChemgauss3 correlated with rankings of scores: OECCG3Steric OEChemgauss4 OECCG4Steric Ranking of score OECCG3Steric correlated with rankings of scores: OECCG4Steric Ranking of score OECCG3ProDesolv correlated with rankings of scores: OECCG4ProDesolv Ranking of score OECCG3LigDesolv correlated with rankings of scores: OECCG4LigDesolv Ranking of score OECCG3LigDesolvHB correlated with rankings of scores: OECCG4LigDesolvHB Number of rankings removed due to correlation :23 Number of rankings not correlated :58 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSLipo GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSHB OECCG3Clash OECCG3ACC OECCG3Don OEChemgauss4 OECCG4Steric OECCG4Clash OECCG4ProDesolv OECCG4LigDesolv OECCG4LigDesolvHB OECCG4HB OEPLP OEPLPNonPolar OEPLPHB OEPLPSulphur OEShapegauss --Start of GA evolution-- GA will evolv for 1000 generations Evaluated 100 individuals -- Generation 10 -- Min 0.4748118517479067 Max 0.6381066211659997 Avg 0.6010924828743739 Std 0.026079664637757842 -- Generation 20 -- Min 0.5356420483922333 Max 0.6740997081225224 Avg 0.6548916467941217 Std 0.01973307695043449 -- Generation 30 -- Min 0.5822058300049308 Max 0.6920888424944635 Avg 0.6771956294669818 Std 0.01942658396224224 -- Generation 40 -- Min 0.5954780465381526 Max 0.7126238788452047 Avg 0.691753792239891 Std 0.01751013382198193 -- Generation 50 -- Min 0.5977100328049482 Max 0.7164067998827789 Avg 0.6987530051874247 Std 0.02464003456081143 -- Generation 60 -- Min 0.5648116542313669 Max 0.7168726240947101 Avg 0.7061114474150613 Std 0.02623614679495829 -- Generation 70 -- Min 0.5917446070185638 Max 0.7201012118026643 Avg 0.7092388883708334 Std 0.021913618828918218 -- Generation 80 -- Min 0.47913950126095217 Max 0.72433385215367 Avg 0.7099300039961175 Std 0.03828972643804447 -- Generation 90 -- Min 0.6271009819539269 Max 0.7264856551863655 Avg 0.7175309477107095 Std 0.019502120073043024 -- Generation 100 -- Min 0.5874820393265882 Max 0.7264856551863655 Avg 0.7171861942765058 Std 0.025460286747755075 -- Generation 110 -- Min 0.5433957584768618 Max 0.7264856551863655 Avg 0.7163785783987048 Std 0.028337899703967082 -- Generation 120 -- Min 0.5716385802530681 Max 0.7264856551863655 Avg 0.7174090358501171 Std 0.0231733956697697 -- Generation 130 -- Min 0.4770693043719419 Max 0.7264856551863655 Avg 0.7102643911364739 Std 0.039725000482474106 -- Generation 140 -- Min 0.5426696927806043 Max 0.7264856551863655 Avg 0.7164870876598475 Std 0.026395955861738114 -- Generation 150 -- Min 0.44486780652071223 Max 0.7264856551863655 Avg 0.7135067126255487 Std 0.037068873899595074 -- Generation 160 -- Min 0.5367454229769556 Max 0.7264856551863655 Avg 0.7128532800410803 Std 0.03384752023872156 -- Generation 170 -- Min 0.5964571681687539 Max 0.7264856551863655 Avg 0.7127010840056706 Std 0.025896270128878886 -- Generation 180 -- Min 0.5462827994774054 Max 0.7264856551863655 Avg 0.7088339853979396 Std 0.03567250747167864 -- Generation 190 -- Min 0.4733154779153309 Max 0.7264856551863655 Avg 0.7088880790220726 Std 0.041026679015751674 -- Generation 200 -- Min 0.6284129362761686 Max 0.7264856551863655 Avg 0.7165897123901103 Std 0.02243685351007605 -- Generation 210 -- Min 0.5024713896626725 Max 0.7264856551863655 Avg 0.7137611024162781 Std 0.03233168452661889 -- Generation 220 -- Min 0.36363396297570755 Max 0.7264856551863655 Avg 0.7083250714101432 Std 0.05185753878336874 -- Generation 230 -- Min 0.5139265384393057 Max 0.7264856551863655 Avg 0.713793902968514 Std 0.03699306009752844 -- Generation 240 -- Min 0.5280706392645749 Max 0.7264856551863655 Avg 0.713758252392537 Std 0.033726421121095154 -- Generation 250 -- Min 0.47918836944717275 Max 0.7264856551863655 Avg 0.7156244859045792 Std 0.03710062090843762 -- Generation 260 -- Min 0.4976020082534179 Max 0.7264856551863655 Avg 0.7110232522729415 Std 0.042792965835942526 -- Generation 270 -- Min 0.5197618485931953 Max 0.7264856551863655 Avg 0.7174213035036062 Std 0.030240808343488572 -- Generation 280 -- Min 0.584680650253969 Max 0.7264856551863655 Avg 0.7147865830910672 Std 0.02908951392533832 -- Generation 290 -- Min 0.4992847461189251 Max 0.7264856551863655 Avg 0.7131547710051207 Std 0.031247670651945426 -- Generation 300 -- Min 0.5174032007686024 Max 0.7264856551863655 Avg 0.7132595512755221 Std 0.03259419729126419 -- Generation 310 -- Min 0.623637196452444 Max 0.7264856551863655 Avg 0.7196912255559651 Std 0.01821056647302508 -- Generation 320 -- Min 0.37711240276446323 Max 0.7264856551863655 Avg 0.711775097768439 Std 0.045066116165108756 -- Generation 330 -- Min 0.4356704436193647 Max 0.7264856551863655 Avg 0.7018458408880052 Std 0.052619221500705665 -- Generation 340 -- Min 0.5575731396115138 Max 0.7264856551863655 Avg 0.7144568033336354 Std 0.03091404098024345 -- Generation 350 -- Min 0.39153405485647846 Max 0.7264856551863655 Avg 0.714701410006516 Std 0.04189113603013146 -- Generation 360 -- Min 0.546501207088799 Max 0.7264856551863655 Avg 0.7150032317373908 Std 0.029721036010724258 -- Generation 370 -- Min 0.529449692458327 Max 0.7264856551863655 Avg 0.7141261352681311 Std 0.031978997786601 -- Generation 380 -- Min 0.5843243338653881 Max 0.7264856551863655 Avg 0.7150432030437719 Std 0.02327180313423653 -- Generation 390 -- Min 0.5317337566377587 Max 0.7264856551863655 Avg 0.7127580368221622 Std 0.03215338141996027 -- Generation 400 -- Min 0.49941819426679535 Max 0.7264856551863655 Avg 0.7137603588944256 Std 0.03838154279677819 -- Generation 410 -- Min 0.6384633036433931 Max 0.7264856551863655 Avg 0.715609242877539 Std 0.021888440777991253 -- Generation 420 -- Min 0.498928874661182 Max 0.7264856551863655 Avg 0.7095939315876602 Std 0.0385201755016098 -- Generation 430 -- Min 0.46725884322466266 Max 0.7264856551863655 Avg 0.7072826927160382 Std 0.04478641654691188 -- Generation 440 -- Min 0.48758761313411225 Max 0.7264856551863655 Avg 0.715625105551557 Std 0.03019711386852319 -- Generation 450 -- Min 0.5990129094022786 Max 0.7264856551863655 Avg 0.7192157590187412 Std 0.02061224043776427 -- Generation 460 -- Min 0.5445650008493015 Max 0.7264856551863655 Avg 0.7143664499183282 Std 0.027501723143235665 -- Generation 470 -- Min 0.628402546547583 Max 0.7264856551863655 Avg 0.7176018790146547 Std 0.01803739254868895 -- Generation 480 -- Min 0.5389879939868154 Max 0.7264856551863655 Avg 0.7163492688868501 Std 0.028625907896116038 -- Generation 490 -- Min 0.5295902226824359 Max 0.7264856551863655 Avg 0.7133329431066271 Std 0.03241008940161188 -- Generation 500 -- Min 0.49591974707186226 Max 0.7264856551863655 Avg 0.7151314318278594 Std 0.02728340079427775 -- Generation 510 -- Min 0.4492000370500327 Max 0.7264856551863655 Avg 0.7108604488797873 Std 0.04385537438321376 -- Generation 520 -- Min 0.5640740203901746 Max 0.7264856551863655 Avg 0.7133706686533674 Std 0.03171373679427161 -- Generation 530 -- Min 0.5473152758020863 Max 0.7264856551863655 Avg 0.7151047910126829 Std 0.029379414883361838 -- Generation 540 -- Min 0.6062324201430698 Max 0.7264856551863655 Avg 0.7144386953960704 Std 0.025816913348470617 -- Generation 550 -- Min 0.5627406343124951 Max 0.7264856551863655 Avg 0.7155828435439499 Std 0.026455733712299898 -- Generation 560 -- Min 0.6256764082753937 Max 0.7264856551863655 Avg 0.7190367537406023 Std 0.019612783275416327 -- Generation 570 -- Min 0.48816378753858364 Max 0.7264856551863655 Avg 0.7122900134911206 Std 0.03434130271235331 -- Generation 580 -- Min 0.5739484502387168 Max 0.7264856551863655 Avg 0.7131156297506781 Std 0.030253320159455137 -- Generation 590 -- Min 0.5763286845265699 Max 0.7264856551863655 Avg 0.7137982241150366 Std 0.02581320420118991 -- Generation 600 -- Min 0.5178411141752285 Max 0.7264856551863655 Avg 0.7131845615915695 Std 0.03344768696909823 -- Generation 610 -- Min 0.5308835760992997 Max 0.7264856551863655 Avg 0.715431740601265 Std 0.03270236568423796 -- Generation 620 -- Min 0.4847112471659686 Max 0.7264856551863655 Avg 0.7152994693002315 Std 0.03385248673170109 -- Generation 630 -- Min 0.40285696158183465 Max 0.7264856551863655 Avg 0.7105775581413576 Std 0.04319497851907115 -- Generation 640 -- Min 0.576030999084346 Max 0.7264856551863655 Avg 0.7175330843004408 Std 0.025883363001741152 -- Generation 650 -- Min 0.6372378333895279 Max 0.7264856551863655 Avg 0.7182738687886606 Std 0.018109383593144415 -- Generation 660 -- Min 0.6102697130403342 Max 0.7270959183042098 Avg 0.7149532739245734 Std 0.025920647239714868 -- Generation 670 -- Min 0.5632522477761509 Max 0.7270959183042098 Avg 0.7136142609732486 Std 0.030480410766959405 -- Generation 680 -- Min 0.544247091343101 Max 0.7270959183042098 Avg 0.7159456384154644 Std 0.028071528604531125 -- Generation 690 -- Min 0.5445904264555127 Max 0.7270959183042098 Avg 0.7136678477949273 Std 0.033972296812558034 -- Generation 700 -- Min 0.5770601408449274 Max 0.7270959183042098 Avg 0.7198729514869077 Std 0.02213895041306486 -- Generation 710 -- Min 0.5788397348774297 Max 0.7270959183042098 Avg 0.7176478692090847 Std 0.025758169785672573 -- Generation 720 -- Min 0.5041485828691165 Max 0.7270959183042098 Avg 0.7168334043796404 Std 0.029177461873392017 -- Generation 730 -- Min 0.47939304632678936 Max 0.7270959183042098 Avg 0.7149067782880928 Std 0.03467353600524009 -- Generation 740 -- Min 0.4947545747788866 Max 0.7270959183042098 Avg 0.7084842435242149 Std 0.042651418782874054 -- Generation 750 -- Min 0.5395700424941328 Max 0.7270959183042098 Avg 0.7177043776485916 Std 0.029655304704952097 -- Generation 760 -- Min 0.5770601408449274 Max 0.7270959183042098 Avg 0.7133811245961118 Std 0.02836603990047104 -- Generation 770 -- Min 0.4942313063835914 Max 0.7270959183042098 Avg 0.7133887349815329 Std 0.03459812009299822 -- Generation 780 -- Min 0.5917367516676412 Max 0.7270959183042098 Avg 0.7182582683588791 Std 0.023036520637948556 -- Generation 790 -- Min 0.6456694217266055 Max 0.7270959183042098 Avg 0.7187805187806136 Std 0.01922067762219724 -- Generation 800 -- Min 0.6219181625535564 Max 0.7270959183042098 Avg 0.71808527836798 Std 0.02073355508497878 -- Generation 810 -- Min 0.57058058940203 Max 0.7270959183042098 Avg 0.715443935556737 Std 0.030651195109393393 -- Generation 820 -- Min 0.534276321947115 Max 0.7270959183042098 Avg 0.7152691201358345 Std 0.031111415287740952 -- Generation 830 -- Min 0.6626063310510486 Max 0.7270959183042098 Avg 0.7208927623903186 Std 0.015664864401665833 -- Generation 840 -- Min 0.4266428369109631 Max 0.7270959183042098 Avg 0.7114524226953045 Std 0.04171816283022047 -- Generation 850 -- Min 0.5079813869326848 Max 0.7270959183042098 Avg 0.7148955069584362 Std 0.03641957838011995 -- Generation 860 -- Min 0.5039031549646779 Max 0.7270959183042098 Avg 0.7126928767877858 Std 0.03616118630773081 -- Generation 870 -- Min 0.5927405783928332 Max 0.7270959183042098 Avg 0.7156930246902004 Std 0.028256340862521327 -- Generation 880 -- Min 0.5374371655326692 Max 0.7270959183042098 Avg 0.7118316454095825 Std 0.031162394689442166 -- Generation 890 -- Min 0.6376075750030473 Max 0.7270959183042098 Avg 0.7193685431840415 Std 0.019415073963055942 -- Generation 900 -- Min 0.5776395801607713 Max 0.7270959183042098 Avg 0.7146492670334169 Std 0.02748734151643295 -- Generation 910 -- Min 0.5391507870379607 Max 0.7270959183042098 Avg 0.7151061813241462 Std 0.030846954285700834 -- Generation 920 -- Min 0.43661749009871925 Max 0.7270959183042098 Avg 0.7159559718677758 Std 0.0353387613972789 -- Generation 930 -- Min 0.5449073429054685 Max 0.7270959183042098 Avg 0.7150584617684674 Std 0.02812166990014704 -- Generation 940 -- Min 0.4997457153971079 Max 0.7270959183042098 Avg 0.7090799740875516 Std 0.044137808376385715 -- Generation 950 -- Min 0.477790961425496 Max 0.7270959183042098 Avg 0.7103730210240411 Std 0.04146046958532105 -- Generation 960 -- Min 0.5131509201831403 Max 0.7270959183042098 Avg 0.7058147836493611 Std 0.043095196859721595 -- Generation 970 -- Min 0.6081117874293712 Max 0.7270959183042098 Avg 0.7204923223742362 Std 0.017547660036564446 -- Generation 980 -- Min 0.5578703744572678 Max 0.7270959183042098 Avg 0.7121031215087074 Std 0.032501039136859984 -- Generation 990 -- Min 0.5444030169032323 Max 0.7270959183042098 Avg 0.7153930706773395 Std 0.0292093307865575 -- Generation 1000 -- Min 0.6457855341136752 Max 0.7270959183042098 Avg 0.7182659064357501 Std 0.019402385103618768 -- End of (successful) evolution -- Fitness of the best solution is: 0.7271 Score components in the best solution: #####Begin##### Dock35 D6GridInt D6Hawkins D6PbsaSA D6SASAComPhobic D6SASAPhilic D6SASAOther GASPNoSimplex GASPS GGSSHBExt OECSRB OECSLipo OECCG3Don OECCG4HB OEPLPHB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.73 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 44.74 EF of the best solution in a fraction of screening data of 0.05: 12.78 EF of the best solution in a fraction of screening data of 0.1: 7.08 BEDROC of the best solution for alpha equals to 160.9: 0.73 BEDROC of the best solution for alpha equals to 32.2: 0.63 BEDROC of the best solution for alpha equals to 16.1: 0.66 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.73 Std BEDROC for alpha 160.9 in bootstrap: 0.02 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 44.92 Std EF for fraction of size 0.01 in bootstrap: 1.83 Mean EF for fraction of size 0.05 in bootstrap: 12.81 Std EF for fraction of size 0.05 in bootstrap: 0.42 Mean EF for fraction of size 0.1 in bootstrap: 7.06 Std EF for fraction of size 0.1 in bootstrap: 0.20 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.73 Std BEDROC for alpha 160.9 in bootstrap: 0.02 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.63 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.66 Std BEDROC for alpha 16.1 in bootstrap: 0.02 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Best performing scoring function or component. Performance anlyses include bootstrap cross-validation results: Best individual scoring functions for Alpha=160.9 is GASPNoSimplex. BEDROC is: 0.55 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.55 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.02 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional information for the best performing scoring function or component. Performance anlyses include bootstrap cross-validation results: Best individual scoring functions for fraction of screened data 0.01 is GASPNoSimplex. EF: 33.71 Mean EF for fraction of size 0.01 in bootstrap of best function: 33.91 Std EF for fraction of size 0.01 in bootstrap of best function: 1.71 Best individual scoring functions for fraction of screened data 0.05 is GASPNoSimplex. EF: 12.49 Mean EF for fraction of size 0.05 in bootstrap of best function: 12.50 Std EF for fraction of size 0.05 in bootstrap of best function: 0.42 Best individual scoring functions for fraction of screened data 0.1 is GASPNoSimplex. EF: 7.06 Mean EF for fraction of size 0.1 in bootstrap of best function: 7.05 Std EF for fraction of size 0.1 in bootstrap of best function: 0.20 Best individual scoring functions for Alpha=160.9 is GASPNoSimplex. BEDROC is: 0.55 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.55 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=32.2 is GASPNoSimplex. BEDROC is: 0.56 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.56 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is GASPNoSimplex. BEDROC is: 0.62 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.62 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.02 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: BEDROC of all functions combination for alpha equals to 160.9: 0.43 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 24.14 EF of all functions combination at a fraction of screening data of 0.05: 10.58 EF of all functions combination at a fraction of screening data of 0.1: 6.12 BEDROC of all functions combination for alpha equals to 160.9: 0.43 BEDROC of all functions combination for alpha equals to 32.2: 0.46 BEDROC of all functions combination for alpha equals to 16.1: 0.52 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 66.17 Maximum EF at a fraction of screening data of 0.05: 19.95 Maximum EF at a fraction of screening data of 0.1: 9.98 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 1088.92