Total number of scores: 87 Number of scores not constant:84 The following scores will be removed because being constant: GGSSHBInt OECSMetal OEPLPMetal Ranking of score D6Continuous correlated with rankings of scores: D6ContinuousVDW D6Grid D6GridVDW D6HawkinsVDW D6PbsaVDW Ranking of score D6ContinuousVDW correlated with rankings of scores: D6Grid D6GridVDW D6HawkinsVDW 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: 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 D6SASAPercPhobicExpo Ranking of score D6SASAComLigTot correlated with rankings of scores: D6SASAPercPhobicExpo D6SASAComPhobic 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 GCSSMetal correlated with rankings of scores: GPLPSMetal Ranking of score GGoldscore correlated with rankings of scores: GGSNoSimplex Ranking of score GPlp correlated with rankings of scores: GPLPNoSimplex Ranking of score OECCG3LigDesolv correlated with rankings of scores: OECCG4LigDesolv Ranking of score OECCG3LigDesolvHB correlated with rankings of scores: OECCG4LigDesolvHB Ranking of score OEChemgauss4 correlated with rankings of scores: OECCG4Steric OEPLP Ranking of score OECCG4Steric correlated with rankings of scores: OEPLP OEShapegauss Ranking of score OEPLP correlated with rankings of scores: OEPLPNonPolar OEShapegauss Number of rankings removed due to correlation :25 Number of rankings not correlated :59 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA 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 GPLPSMetal GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSHB OEChemgauss3 OECCG3Steric OECCG3Clash OECCG3ProDesolv OECCG3ACC OECCG3Don OECCG3Metal OECCG4Clash OECCG4ProDesolv OECCG4LigDesolv OECCG4LigDesolvHB OECCG4HB OEPLPNonPolar OEPLPHB OEPLPSulphur OEShapegauss --Start of GA evolution-- GA will evolv for 1000 generations Evaluated 100 individuals -- Generation 10 -- Min 0.3372993225769645 Max 0.45367569695615606 Avg 0.3960216694953378 Std 0.020393964556238982 -- Generation 20 -- Min 0.37335374053572173 Max 0.4934074052541186 Avg 0.46383190171322863 Std 0.019732963210129746 -- Generation 30 -- Min 0.36920896233627487 Max 0.5190116314993013 Avg 0.48601018218309394 Std 0.023670013202710234 -- Generation 40 -- Min 0.39525825561882033 Max 0.5209550755613735 Avg 0.5069024052004167 Std 0.01944447394946992 -- Generation 50 -- Min 0.2911206409967226 Max 0.5408477933299521 Avg 0.5145708886816929 Std 0.03261775193992471 -- Generation 60 -- Min 0.3507015250058719 Max 0.5430936432716272 Avg 0.5206712396343396 Std 0.03606038984738737 -- Generation 70 -- Min 0.3663267019854138 Max 0.5431614391683028 Avg 0.5260020273238218 Std 0.03504085304556779 -- Generation 80 -- Min 0.28138287760973146 Max 0.5431614391683028 Avg 0.5320415537243263 Std 0.03617160159789107 -- Generation 90 -- Min 0.2725552287282396 Max 0.5431614391683028 Avg 0.5292348540598777 Std 0.03624744659621831 -- Generation 100 -- Min 0.3443511379671271 Max 0.5431614391683028 Avg 0.5284330232636596 Std 0.030220695288658582 -- Generation 110 -- Min 0.38653311975449106 Max 0.5431614391683028 Avg 0.5321537781326215 Std 0.02800451484948142 -- Generation 120 -- Min 0.38857062736961845 Max 0.5431614391683028 Avg 0.5331521154200483 Std 0.027032677659317102 -- Generation 130 -- Min 0.3290412547432263 Max 0.5431614391683028 Avg 0.5294442812333887 Std 0.032206753500280745 -- Generation 140 -- Min 0.4064364787908913 Max 0.5431614391683028 Avg 0.5325027200853489 Std 0.025159548451154864 -- Generation 150 -- Min 0.41511996023561337 Max 0.5431614391683028 Avg 0.5298621839722487 Std 0.03043669131983345 -- Generation 160 -- Min 0.30399572388198914 Max 0.5431614391683028 Avg 0.5282293924294013 Std 0.03820977062977954 -- Generation 170 -- Min 0.4400263523708064 Max 0.5431614391683028 Avg 0.5281162673277895 Std 0.02551922680053206 -- Generation 180 -- Min 0.34046050878302747 Max 0.5431614391683028 Avg 0.5321851430255797 Std 0.03321251318978198 -- Generation 190 -- Min 0.32808727793301107 Max 0.5431614391683028 Avg 0.5299768670990539 Std 0.03531773827991386 -- Generation 200 -- Min 0.3587608437566028 Max 0.5431614391683028 Avg 0.5326716558734401 Std 0.02980772988928077 -- Generation 210 -- Min 0.3544950280672508 Max 0.5431614391683028 Avg 0.5301114835798014 Std 0.0316320098462591 -- Generation 220 -- Min 0.36887729718617635 Max 0.5431614391683028 Avg 0.5306872585426875 Std 0.030342401217674883 -- Generation 230 -- Min 0.28104965287414785 Max 0.5431614391683028 Avg 0.5286253259285878 Std 0.03928451246640199 -- Generation 240 -- Min 0.36393349243583395 Max 0.5431614391683028 Avg 0.5341102718993974 Std 0.028229830233275074 -- Generation 250 -- Min 0.33505834060548473 Max 0.5431614391683028 Avg 0.5265839773900403 Std 0.03632036988754405 -- Generation 260 -- Min 0.3246793014653186 Max 0.5431614391683028 Avg 0.5326918268146177 Std 0.028590534945785312 -- Generation 270 -- Min 0.3449189441031825 Max 0.5431614391683028 Avg 0.5259694928712005 Std 0.03708150173388903 -- Generation 280 -- Min 0.33415506449984506 Max 0.5431614391683028 Avg 0.5303040088711153 Std 0.037316151824974615 -- Generation 290 -- Min 0.4355930185563148 Max 0.5431614391683028 Avg 0.5311179844489246 Std 0.026991187235747827 -- Generation 300 -- Min 0.3256686574561574 Max 0.5435154986336551 Avg 0.530119337446327 Std 0.03463352888050698 -- Generation 310 -- Min 0.4516543284272238 Max 0.5435154986336551 Avg 0.5340791096599987 Std 0.01935616821647959 -- Generation 320 -- Min 0.32017182300384733 Max 0.5476919166340639 Avg 0.5305306855337407 Std 0.03499712550838143 -- Generation 330 -- Min 0.41646169849806147 Max 0.5495436350152519 Avg 0.5378580257225871 Std 0.02421537004259143 -- Generation 340 -- Min 0.3910190582437479 Max 0.5528802211347665 Avg 0.5373479942389359 Std 0.029250410590488836 -- Generation 350 -- Min 0.3914048806112577 Max 0.5580728455197674 Avg 0.5439362457446306 Std 0.024877785332265492 -- Generation 360 -- Min 0.33929086321355306 Max 0.5588326355347789 Avg 0.538563338020775 Std 0.045151295025378145 -- Generation 370 -- Min 0.3355209071561922 Max 0.5592780549500679 Avg 0.5386734034104275 Std 0.04050462157067085 -- Generation 380 -- Min 0.3385430643454184 Max 0.5592780549500679 Avg 0.5404936064080311 Std 0.03902716757976822 -- Generation 390 -- Min 0.33240857062929624 Max 0.5596942180605401 Avg 0.54675868386259 Std 0.034096334856484535 -- Generation 400 -- Min 0.3652570652831581 Max 0.5592780549500679 Avg 0.5446588870848003 Std 0.038117527020894264 -- Generation 410 -- Min 0.36730668445607456 Max 0.5592780549500679 Avg 0.5414132509877182 Std 0.03963521152279168 -- Generation 420 -- Min 0.3241982134363145 Max 0.5596942180605401 Avg 0.5396390273345176 Std 0.03705005598586322 -- Generation 430 -- Min 0.3090656131202675 Max 0.5596942180605401 Avg 0.5392807499810436 Std 0.046295585582905335 -- Generation 440 -- Min 0.39114258244351424 Max 0.5596942180605401 Avg 0.548918274224977 Std 0.029589807817358753 -- Generation 450 -- Min 0.3438621588253357 Max 0.5596942180605401 Avg 0.5442903279599465 Std 0.03418387736921087 -- Generation 460 -- Min 0.3129491114562011 Max 0.5596942180605401 Avg 0.5401477265139054 Std 0.04538507382921234 -- Generation 470 -- Min 0.38935197993745396 Max 0.5596942180605401 Avg 0.5398381538460086 Std 0.03850137725006168 -- Generation 480 -- Min 0.42329097398865984 Max 0.5596942180605401 Avg 0.5497765703267968 Std 0.026148769442355748 -- Generation 490 -- Min 0.3218495714743452 Max 0.5596942180605401 Avg 0.5480180701045075 Std 0.034433899941160376 -- Generation 500 -- Min 0.34930979088233416 Max 0.5596942180605401 Avg 0.5426416438033042 Std 0.036841551598991835 -- Generation 510 -- Min 0.3914138989027414 Max 0.5596942180605401 Avg 0.5514695752187485 Std 0.02516226263459928 -- Generation 520 -- Min 0.31065245151126436 Max 0.5596942180605401 Avg 0.5415733664593438 Std 0.041329429264643516 -- Generation 530 -- Min 0.335276786166863 Max 0.5596942180605401 Avg 0.5431372757869053 Std 0.04336933395905842 -- Generation 540 -- Min 0.3856724138626455 Max 0.5596942180605401 Avg 0.542157459692702 Std 0.03831562083866071 -- Generation 550 -- Min 0.35653981133688933 Max 0.5596942180605401 Avg 0.5437825117022173 Std 0.03638200331968819 -- Generation 560 -- Min 0.332000717988901 Max 0.5596942180605401 Avg 0.5447552369815586 Std 0.039732910364715206 -- Generation 570 -- Min 0.37960284791942306 Max 0.5596942180605401 Avg 0.5427790364262272 Std 0.03456685972719456 -- Generation 580 -- Min 0.29750162536440805 Max 0.5596942180605401 Avg 0.5418417363990005 Std 0.04504295069029622 -- Generation 590 -- Min 0.3477312553613438 Max 0.5596942180605401 Avg 0.5406377767926361 Std 0.042879046563521636 -- Generation 600 -- Min 0.3849133970759542 Max 0.5596942180605401 Avg 0.5482403443729392 Std 0.03340581958709927 -- Generation 610 -- Min 0.22001565199955325 Max 0.5596942180605401 Avg 0.5409957834953597 Std 0.05253226359308099 -- Generation 620 -- Min 0.34250698293925874 Max 0.5596942180605401 Avg 0.5403837207326473 Std 0.04211498000672581 -- Generation 630 -- Min 0.37213028425758293 Max 0.5596942180605401 Avg 0.5446834669965327 Std 0.03328964597682195 -- Generation 640 -- Min 0.36354934594620775 Max 0.5596942180605401 Avg 0.5437766237584438 Std 0.0364281959693554 -- Generation 650 -- Min 0.21282893060977873 Max 0.5596942180605401 Avg 0.535631682371075 Std 0.053577461113263905 -- Generation 660 -- Min 0.4070221339934521 Max 0.5596942180605401 Avg 0.5469764212675862 Std 0.02906345411452261 -- Generation 670 -- Min 0.2944977634817536 Max 0.5596942180605401 Avg 0.541841481897782 Std 0.04241961533248123 -- Generation 680 -- Min 0.308685491192905 Max 0.5596942180605401 Avg 0.5453440669900125 Std 0.0441110264948659 -- Generation 690 -- Min 0.32253189033322 Max 0.5596942180605401 Avg 0.5399532913462379 Std 0.03979540419606758 -- Generation 700 -- Min 0.3135621526643168 Max 0.5596942180605401 Avg 0.542012987572784 Std 0.04224790043399975 -- Generation 710 -- Min 0.425172205438873 Max 0.5596942180605401 Avg 0.5491821079317686 Std 0.026246783964007113 -- Generation 720 -- Min 0.3755940897396949 Max 0.5596942180605401 Avg 0.5457235923302729 Std 0.032542657815743385 -- Generation 730 -- Min 0.3979587676532429 Max 0.5596942180605401 Avg 0.5411029169434495 Std 0.03394483349442156 -- Generation 740 -- Min 0.38142925019807034 Max 0.5596942180605401 Avg 0.5439962363127611 Std 0.03728368909961025 -- Generation 750 -- Min 0.2655075153753351 Max 0.5596942180605401 Avg 0.5428820689641672 Std 0.04238710748659301 -- Generation 760 -- Min 0.40104725366557864 Max 0.5596942180605401 Avg 0.5472195427718238 Std 0.03125271695735002 -- Generation 770 -- Min 0.3416858408275232 Max 0.5596942180605401 Avg 0.5408544347858537 Std 0.04109228284923389 -- Generation 780 -- Min 0.3830160514208972 Max 0.5596942180605401 Avg 0.5419581354110486 Std 0.03974390645407189 -- Generation 790 -- Min 0.3544998486634026 Max 0.5596942180605401 Avg 0.5441213861725642 Std 0.03660653756327437 -- Generation 800 -- Min 0.3708084168276493 Max 0.5596942180605401 Avg 0.5472070715511563 Std 0.03450260841829527 -- Generation 810 -- Min 0.29306459824954567 Max 0.5596942180605401 Avg 0.5398098001774883 Std 0.05062476308843011 -- Generation 820 -- Min 0.3615048583829474 Max 0.5596942180605401 Avg 0.5422110183506311 Std 0.03727997136503333 -- Generation 830 -- Min 0.3461156460807385 Max 0.5596942180605401 Avg 0.5416230986177538 Std 0.04791099317138808 -- Generation 840 -- Min 0.3384107250529017 Max 0.5596942180605401 Avg 0.5455798075620487 Std 0.03988135116266672 -- Generation 850 -- Min 0.3250342090451895 Max 0.5596942180605401 Avg 0.5428013414093206 Std 0.03963983252009293 -- Generation 860 -- Min 0.4181625347781474 Max 0.5596942180605401 Avg 0.547358861746695 Std 0.027965366969497477 -- Generation 870 -- Min 0.34277398465240133 Max 0.5596942180605401 Avg 0.5403164162192422 Std 0.04258716485580498 -- Generation 880 -- Min 0.2194515838794612 Max 0.5596942180605401 Avg 0.5454331266142712 Std 0.044689886230365454 -- Generation 890 -- Min 0.3555963784437416 Max 0.5596942180605401 Avg 0.5495137291803522 Std 0.03644529062941069 -- Generation 900 -- Min 0.40565054977686243 Max 0.5596942180605401 Avg 0.5472478851727712 Std 0.03223514752678172 -- Generation 910 -- Min 0.36715086195303387 Max 0.5596942180605401 Avg 0.541476121990391 Std 0.03455071841202754 -- Generation 920 -- Min 0.422682033168931 Max 0.5596942180605401 Avg 0.5471624477389616 Std 0.026684838071619595 -- Generation 930 -- Min 0.3798340369550373 Max 0.5596942180605401 Avg 0.5467079744980796 Std 0.033412929054250556 -- Generation 940 -- Min 0.39664248092096444 Max 0.5596942180605401 Avg 0.5492892814223169 Std 0.02564295858650415 -- Generation 950 -- Min 0.3825132453214257 Max 0.5596942180605401 Avg 0.543385104660403 Std 0.03878180196482743 -- Generation 960 -- Min 0.37983633329917216 Max 0.5642545516246843 Avg 0.5492205971116572 Std 0.031741019356226065 -- Generation 970 -- Min 0.43852028665228493 Max 0.5632597661721774 Avg 0.548343346749584 Std 0.025097588060792965 -- Generation 980 -- Min 0.2709401002199313 Max 0.5596942180605401 Avg 0.5395230580629333 Std 0.04493063190417722 -- Generation 990 -- Min 0.2703859699413399 Max 0.5632597661721774 Avg 0.5386950714437667 Std 0.04514180307796477 -- Generation 1000 -- Min 0.38935197993745396 Max 0.5596942180605401 Avg 0.5410480725965271 Std 0.03739212305558913 -- End of (successful) evolution -- Fitness of the best solution is: 0.5597 Score components in the best solution: #####Begin##### Dock35 D6PbsaPB D6SASAPhilic GASPNoSimplex GASPS GCSDG GCSDeInt GGSSHBExt GPLPNoSimplex OECSRB OECSLipo OECCG3Steric OECCG3ProDesolv #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.56 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 33.59 EF of the best solution in a fraction of screening data of 0.05: 10.50 EF of the best solution in a fraction of screening data of 0.1: 6.56 BEDROC of the best solution for alpha equals to 160.9: 0.56 BEDROC of the best solution for alpha equals to 32.2: 0.50 BEDROC of the best solution for alpha equals to 16.1: 0.56 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.56 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: 33.55 Std EF for fraction of size 0.01 in bootstrap: 2.16 Mean EF for fraction of size 0.05 in bootstrap: 10.50 Std EF for fraction of size 0.05 in bootstrap: 0.47 Mean EF for fraction of size 0.1 in bootstrap: 6.53 Std EF for fraction of size 0.1 in bootstrap: 0.23 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.56 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.50 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.56 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: 0.47 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.47 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 GASPNoSimplex. EF: 27.32 Mean EF for fraction of size 0.01 in bootstrap of best function: 27.33 Std EF for fraction of size 0.01 in bootstrap of best function: 1.91 Best individual scoring functions for fraction of screened data 0.05 is GASPNoSimplex. EF: 10.80 Mean EF for fraction of size 0.05 in bootstrap of best function: 10.88 Std EF for fraction of size 0.05 in bootstrap of best function: 0.48 Best individual scoring functions for fraction of screened data 0.1 is GASPNoSimplex. EF: 6.78 Mean EF for fraction of size 0.1 in bootstrap of best function: 6.79 Std EF for fraction of size 0.1 in bootstrap of best function: 0.23 Best individual scoring functions for Alpha=160.9 is GASPNoSimplex. BEDROC is: 0.47 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.47 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.03 Best individual scoring functions for Alpha=32.2 is GASPNoSimplex. BEDROC is: 0.48 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.48 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: 0.55 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.55 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: 0.29 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 15.79 EF of all functions combination at a fraction of screening data of 0.05: 6.58 EF of all functions combination at a fraction of screening data of 0.1: 4.72 BEDROC of all functions combination for alpha equals to 160.9: 0.29 BEDROC of all functions combination for alpha equals to 32.2: 0.30 BEDROC of all functions combination for alpha equals to 16.1: 0.37 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 69.94 Maximum EF at a fraction of screening data of 0.05: 19.95 Maximum EF at a fraction of screening data of 0.1: 9.97 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 1007.22