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: D6Grid D6Hawkins Ranking of score D6ContinuousVDW correlated with rankings of scores: D6GridVDW D6HawkinsVDW D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES D6HawkinsES Ranking of score D6Grid correlated with rankings of scores: D6Hawkins Ranking of score D6GridVDW correlated with rankings of scores: D6HawkinsVDW D6PbsaVDW Ranking of score D6GridES correlated with rankings of scores: D6HawkinsES Ranking of score D6HawkinsVDW correlated with rankings of scores: D6PbsaVDW Ranking of score D6HawkinsSA correlated with rankings of scores: D6PbsaSA Ranking of score D6SASA correlated with rankings of scores: D6SASAComLigTot D6SASAPercPhobicExpo 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 GCSSLipo correlated with rankings of scores: OECSLipo Ranking of score GGoldscore correlated with rankings of scores: GGSNoSimplex Ranking of score GPlp correlated with rankings of scores: GPLPNoSimplex Ranking of score OECCG3Steric correlated with rankings of scores: OECCG4Steric 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 :21 Number of rankings not correlated :60 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSHB GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSHB OEChemgauss3 OECCG3Clash OECCG3ProDesolv 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 0.10407465408190303 Max 0.2409981584525807 Avg 0.1882763420802441 Std 0.025332725472383695 -- Generation 20 -- Min 0.12673947487060233 Max 0.3413002100611843 Avg 0.27721798431061645 Std 0.0369802145262143 -- Generation 30 -- Min 0.160136239121513 Max 0.3868434517976933 Avg 0.34096894017534496 Std 0.03654284843321614 -- Generation 40 -- Min 0.28946611489304314 Max 0.39571219155267134 Avg 0.3761169450257151 Std 0.023836628312674354 -- Generation 50 -- Min 0.22263033080708383 Max 0.4197372779751565 Avg 0.37787432293107304 Std 0.04200531531663647 -- Generation 60 -- Min 0.2243061788773449 Max 0.4279131586052439 Avg 0.4008530685150098 Std 0.03688110155058987 -- Generation 70 -- Min 0.20408411481051975 Max 0.4301815709855813 Avg 0.41062620029972585 Std 0.03607807462933853 -- Generation 80 -- Min 0.2192512351200551 Max 0.4353798795705589 Avg 0.4068548625166246 Std 0.04262274141794762 -- Generation 90 -- Min 0.16934064612999433 Max 0.43938887539553345 Avg 0.4187564801928165 Std 0.04810425039663726 -- Generation 100 -- Min 0.22046167747825238 Max 0.4419779209099202 Avg 0.4242347924884838 Std 0.044792352528953236 -- Generation 110 -- Min 0.14603708470065888 Max 0.4419779209099202 Avg 0.4241937479290266 Std 0.04879781251525106 -- Generation 120 -- Min 0.07857707309090738 Max 0.4443131724189821 Avg 0.42457711944843607 Std 0.05012499511548763 -- Generation 130 -- Min 0.1865646846700336 Max 0.44433691926756785 Avg 0.4267735053609815 Std 0.051204451511664716 -- Generation 140 -- Min 0.21312176947836686 Max 0.45256370067975643 Avg 0.42076135340875964 Std 0.05208372546578563 -- Generation 150 -- Min 0.27732396034644713 Max 0.45256370067975643 Avg 0.43330608266697246 Std 0.03957479162356305 -- Generation 160 -- Min 0.3014901227658889 Max 0.4536119339443118 Avg 0.4414978333633688 Std 0.02910781207808369 -- Generation 170 -- Min 0.1762225518802557 Max 0.4536119339443118 Avg 0.4249334145456835 Std 0.04610403786372882 -- Generation 180 -- Min 0.2123531194652563 Max 0.4536119339443118 Avg 0.4319235535269689 Std 0.05168729051965261 -- Generation 190 -- Min 0.203032479295563 Max 0.4536119339443118 Avg 0.4305379354794913 Std 0.04877716518928021 -- Generation 200 -- Min 0.1432595134311176 Max 0.4536119339443118 Avg 0.4333158530674709 Std 0.0515754693115925 -- Generation 210 -- Min 0.1844234183299758 Max 0.4536119339443118 Avg 0.4243036169182025 Std 0.06047120081455981 -- Generation 220 -- Min 0.21184308220026382 Max 0.4536119339443118 Avg 0.432366799939898 Std 0.05185215564121041 -- Generation 230 -- Min 0.19537506285780543 Max 0.4536119339443118 Avg 0.4190910556572174 Std 0.06448160717893084 -- Generation 240 -- Min 0.11561908419726805 Max 0.4536119339443118 Avg 0.42962338881614015 Std 0.060016915171275824 -- Generation 250 -- Min 0.23326148795629936 Max 0.4536119339443118 Avg 0.4379722109928699 Std 0.04082736743965517 -- Generation 260 -- Min 0.09133977655815718 Max 0.4536119339443118 Avg 0.4298978945096133 Std 0.0588346548802549 -- Generation 270 -- Min 0.22090656663255784 Max 0.4536119339443118 Avg 0.4284100219336359 Std 0.05206963030292588 -- Generation 280 -- Min 0.2267226831981277 Max 0.4536119339443118 Avg 0.43600916908250903 Std 0.045219193276929956 -- Generation 290 -- Min 0.1783618531494625 Max 0.4536119339443118 Avg 0.4184510267505251 Std 0.0595905941312791 -- Generation 300 -- Min 0.13743219328600711 Max 0.4536119339443118 Avg 0.4240989475869539 Std 0.06348926568945724 -- Generation 310 -- Min 0.23139280333105852 Max 0.4536119339443118 Avg 0.4331683586585811 Std 0.048343509123371875 -- Generation 320 -- Min 0.21324244637873013 Max 0.4536119339443118 Avg 0.4275857189527022 Std 0.05628334153707555 -- Generation 330 -- Min 0.12935804849402255 Max 0.4536119339443118 Avg 0.4150290480652197 Std 0.07374711613891508 -- Generation 340 -- Min 0.21550104682335344 Max 0.4536119339443118 Avg 0.42656918404395383 Std 0.05209129928611285 -- Generation 350 -- Min 0.2579158284748475 Max 0.4536119339443118 Avg 0.4367058024262992 Std 0.0415153423083647 -- Generation 360 -- Min 0.16650933340940824 Max 0.4536119339443118 Avg 0.4274922066556417 Std 0.06027374584463535 -- Generation 370 -- Min 0.1598654877593245 Max 0.4536119339443118 Avg 0.4204894317460002 Std 0.059933464994939574 -- Generation 380 -- Min 0.2022076802560613 Max 0.4536119339443118 Avg 0.42722647022970306 Std 0.05631339640070776 -- Generation 390 -- Min 0.22192576263794966 Max 0.4536119339443118 Avg 0.4265793709497214 Std 0.055732023592495024 -- Generation 400 -- Min 0.16466641468301604 Max 0.4536119339443118 Avg 0.4295378692911575 Std 0.05866753924478237 -- Generation 410 -- Min 0.08178803646602724 Max 0.4536119339443118 Avg 0.4327264378700657 Std 0.05098143448661102 -- Generation 420 -- Min 0.12216385876065002 Max 0.4536119339443118 Avg 0.43120155687926015 Std 0.06070968390245947 -- Generation 430 -- Min 0.15395762838255175 Max 0.4536119339443118 Avg 0.42886514228726114 Std 0.06185317635028527 -- Generation 440 -- Min 0.2607914355390811 Max 0.4536119339443118 Avg 0.4384679557624823 Std 0.03690993602442553 -- Generation 450 -- Min 0.13580365656215096 Max 0.4536119339443118 Avg 0.4252480838725152 Std 0.06392317604524152 -- Generation 460 -- Min 0.1250676740633577 Max 0.4536119339443118 Avg 0.42722427150921355 Std 0.06330681911713718 -- Generation 470 -- Min 0.08475824089883191 Max 0.4536119339443118 Avg 0.42670743781959686 Std 0.06194829927306655 -- Generation 480 -- Min 0.23682605141094953 Max 0.4556889609684135 Avg 0.4335180089395784 Std 0.049128943887991355 -- Generation 490 -- Min 0.13427630326846127 Max 0.4556889609684135 Avg 0.4282745249159183 Std 0.06900388508583975 -- Generation 500 -- Min 0.24721583242335152 Max 0.4556889609684135 Avg 0.4373581863299563 Std 0.04405902390634341 -- Generation 510 -- Min 0.10672711649049893 Max 0.4556889609684135 Avg 0.43061644306986296 Std 0.06584320954149149 -- Generation 520 -- Min 0.1676024359204878 Max 0.4556889609684135 Avg 0.42015705678341747 Std 0.06523423158365801 -- Generation 530 -- Min 0.18009889371885163 Max 0.4556889609684135 Avg 0.43669554608617855 Std 0.048792803542482284 -- Generation 540 -- Min 0.10442088553731563 Max 0.4556889609684135 Avg 0.4372426071290446 Std 0.054827119489185304 -- Generation 550 -- Min 0.13983024402489636 Max 0.4556889609684135 Avg 0.4241679879251976 Std 0.06428733611493474 -- Generation 560 -- Min 0.09821725579403602 Max 0.4556889609684135 Avg 0.43529118693727353 Std 0.0583228679833116 -- Generation 570 -- Min 0.1311120642175559 Max 0.4556889609684135 Avg 0.4218303224311626 Std 0.06518985770689742 -- Generation 580 -- Min 0.20338948686928326 Max 0.4556889609684135 Avg 0.4313651720514172 Std 0.05212053208685655 -- Generation 590 -- Min 0.14369817376212288 Max 0.4556889609684135 Avg 0.4378002205744005 Std 0.052605397042279206 -- Generation 600 -- Min 0.20287916395358446 Max 0.4556889609684135 Avg 0.4285180902764926 Std 0.05824479418568748 -- Generation 610 -- Min 0.2104966015229949 Max 0.4556889609684135 Avg 0.4334033557892838 Std 0.04920729632668709 -- Generation 620 -- Min 0.1673316627027064 Max 0.4556889609684135 Avg 0.4322862907490029 Std 0.055122598355227155 -- Generation 630 -- Min 0.14162876073458844 Max 0.4556889609684135 Avg 0.4291947252733748 Std 0.06456169232128105 -- Generation 640 -- Min 0.23622636412975231 Max 0.4556889609684135 Avg 0.4331355662793704 Std 0.053426549539844576 -- Generation 650 -- Min 0.17197807321194705 Max 0.4556889609684135 Avg 0.4244489434478762 Std 0.05836173489746783 -- Generation 660 -- Min 0.1976811394125385 Max 0.4556889609684135 Avg 0.43659844979561463 Std 0.04854111230369547 -- Generation 670 -- Min 0.1928401931511794 Max 0.4556889609684135 Avg 0.42798719413702513 Std 0.05299209509083919 -- Generation 680 -- Min 0.20388906413060398 Max 0.4556889609684135 Avg 0.43233284563551394 Std 0.05038253324541639 -- Generation 690 -- Min 0.24450189634566832 Max 0.4556889609684135 Avg 0.44145220592906187 Std 0.03881792444647236 -- Generation 700 -- Min 0.19565234876727391 Max 0.4556889609684135 Avg 0.43539718330431415 Std 0.05128953900816894 -- Generation 710 -- Min 0.21833646684237157 Max 0.4556889609684135 Avg 0.4328635325261093 Std 0.04714135867281474 -- Generation 720 -- Min 0.14287997973495328 Max 0.4556889609684135 Avg 0.4325649567494905 Std 0.062490825605509594 -- Generation 730 -- Min 0.11387381404330926 Max 0.4556889609684135 Avg 0.4174147986838859 Std 0.0652529384164006 -- Generation 740 -- Min 0.23683507839524473 Max 0.4556889609684135 Avg 0.4411068275430513 Std 0.04060010904368991 -- Generation 750 -- Min 0.16611445313373643 Max 0.4556889609684135 Avg 0.4319428589846909 Std 0.053069523452242244 -- Generation 760 -- Min 0.22505060131415897 Max 0.4556889609684135 Avg 0.43189239442555843 Std 0.04675730092374971 -- Generation 770 -- Min 0.22312782691139324 Max 0.4556889609684135 Avg 0.43559477642287947 Std 0.04738321455071797 -- Generation 780 -- Min 0.25516668003082466 Max 0.4556889609684135 Avg 0.4409043727035494 Std 0.03991583712363458 -- Generation 790 -- Min 0.07229368383378094 Max 0.4556889609684135 Avg 0.4342759042844571 Std 0.059101278952664406 -- Generation 800 -- Min 0.18481699917709152 Max 0.4556889609684135 Avg 0.43713708791808803 Std 0.04447933588211298 -- Generation 810 -- Min 0.2491877365022836 Max 0.4556889609684135 Avg 0.43560485590939335 Std 0.047813031506951466 -- Generation 820 -- Min 0.2412928255359536 Max 0.4556889609684135 Avg 0.43408168320472285 Std 0.04650394438808319 -- Generation 830 -- Min 0.12406635536636855 Max 0.4556889609684135 Avg 0.438223365986708 Std 0.05287748200016672 -- Generation 840 -- Min 0.14690337449929325 Max 0.4556889609684135 Avg 0.434821754271028 Std 0.05055545037461019 -- Generation 850 -- Min 0.23080640077608766 Max 0.4556889609684135 Avg 0.4337117821188749 Std 0.04900115514025457 -- Generation 860 -- Min 0.24649191723595554 Max 0.4556889609684135 Avg 0.4379159159752764 Std 0.043024875043000364 -- Generation 870 -- Min 0.20174629680729486 Max 0.4556889609684135 Avg 0.43302262794094043 Std 0.05471486164778765 -- Generation 880 -- Min 0.1463421568685534 Max 0.4556889609684135 Avg 0.42021174086738905 Std 0.0694589390813616 -- Generation 890 -- Min 0.17732192349219153 Max 0.4556889609684135 Avg 0.43253921847477295 Std 0.057906648806004324 -- Generation 900 -- Min 0.1551500184573841 Max 0.4556889609684135 Avg 0.43435390600121493 Std 0.05334370234088638 -- Generation 910 -- Min 0.19443798696031528 Max 0.4556889609684135 Avg 0.4389194860106507 Std 0.043444707515526905 -- Generation 920 -- Min 0.1449356237231326 Max 0.4556889609684135 Avg 0.4284880278775638 Std 0.06510918812342803 -- Generation 930 -- Min 0.15601165399222852 Max 0.4556889609684135 Avg 0.4310210600773079 Std 0.055762690432051065 -- Generation 940 -- Min 0.15174175857482355 Max 0.4556889609684135 Avg 0.42464237460796056 Std 0.07330631044386836 -- Generation 950 -- Min 0.17754815303327132 Max 0.4556889609684135 Avg 0.4338740977745378 Std 0.05129489200558472 -- Generation 960 -- Min 0.20104054987535844 Max 0.4556889609684135 Avg 0.4256158276917764 Std 0.06035985829079914 -- Generation 970 -- Min 0.18538552954066082 Max 0.4556889609684135 Avg 0.4367395434374265 Std 0.04354366413420394 -- Generation 980 -- Min 0.1528164462495943 Max 0.4556889609684135 Avg 0.4295616774243865 Std 0.05367834175236488 -- Generation 990 -- Min 0.2835539885067967 Max 0.4556889609684135 Avg 0.4360611016535546 Std 0.03712586867996559 -- Generation 1000 -- Min 0.20432954603749715 Max 0.4556889609684135 Avg 0.4376655377572101 Std 0.043659750117770804 -- End of (successful) evolution -- Fitness of the best solution is: 0.4557 Score components in the best solution: #####Begin##### Dock35 D6PbsaSA D6SASAPhilic D6SASAOther GASPS GCSDeInt GGSSHBExt GPLPSHB GPLPSCHO OECSLipo OECCG3ACC OECCG4ProDesolv OECCG4LigDesolv OEPLPNonPolar #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.46 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 21.76 EF of the best solution in a fraction of screening data of 0.05: 7.72 EF of the best solution in a fraction of screening data of 0.1: 4.54 BEDROC of the best solution for alpha equals to 160.9: 0.46 BEDROC of the best solution for alpha equals to 32.2: 0.37 BEDROC of the best solution for alpha equals to 16.1: 0.41 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.46 Std BEDROC for alpha 160.9 in bootstrap: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 21.80 Std EF for fraction of size 0.01 in bootstrap: 1.74 Mean EF for fraction of size 0.05 in bootstrap: 7.73 Std EF for fraction of size 0.05 in bootstrap: 0.43 Mean EF for fraction of size 0.1 in bootstrap: 4.55 Std EF for fraction of size 0.1 in bootstrap: 0.22 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.46 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.38 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.41 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 Dock35. BEDROC is: 0.22 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.22 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 Dock35. EF: 10.78 Mean EF for fraction of size 0.01 in bootstrap of best function: 10.79 Std EF for fraction of size 0.01 in bootstrap of best function: 1.30 Best individual scoring functions for fraction of screened data 0.05 is Dock35. EF: 5.89 Mean EF for fraction of size 0.05 in bootstrap of best function: 5.88 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 Dock35. EF: 3.94 Mean EF for fraction of size 0.1 in bootstrap of best function: 3.94 Std EF for fraction of size 0.1 in bootstrap of best function: 0.23 Best individual scoring functions for Alpha=160.9 is Dock35. BEDROC is: 0.22 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.22 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.03 Best individual scoring functions for Alpha=32.2 is Dock35. BEDROC is: 0.25 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.25 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is Dock35. BEDROC is: 0.32 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.32 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: 0.07 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 3.32 EF of all functions combination at a fraction of screening data of 0.05: 2.86 EF of all functions combination at a fraction of screening data of 0.1: 2.32 BEDROC of all functions combination for alpha equals to 160.9: 0.07 BEDROC of all functions combination for alpha equals to 32.2: 0.11 BEDROC of all functions combination for alpha equals to 16.1: 0.17 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 53.06 Maximum EF at a fraction of screening data of 0.05: 19.96 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: 922.63