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 D6Hawkins D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6ContinuousVDW correlated with rankings of scores: D6Grid D6GridVDW D6Hawkins D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES Ranking of score D6Grid correlated with rankings of scores: D6GridVDW D6Hawkins D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6GridVDW correlated with rankings of scores: D6Hawkins D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6Hawkins 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 OECSClash 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 GCSDeClash correlated with rankings of scores: OECSClash 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: OEChemgauss4 Ranking of score OECCG3Steric correlated with rankings of scores: OECCG4Steric Ranking of score OECCG3Clash correlated with rankings of scores: OECCG4Clash 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 :26 Number of rankings not correlated :55 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSHB GCSHRot GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSHB 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 0.21790853883723116 Max 0.3090073276183805 Avg 0.2703298333739935 Std 0.017027858838274915 -- Generation 20 -- Min 0.20746263369747597 Max 0.35688587692737384 Avg 0.3231663997469947 Std 0.024221211695577272 -- Generation 30 -- Min 0.21591278283021603 Max 0.37048205354937697 Avg 0.34826953526976395 Std 0.01998229557449833 -- Generation 40 -- Min 0.23360930740643018 Max 0.38691034213568065 Avg 0.36228389046585874 Std 0.0247528491347349 -- Generation 50 -- Min 0.24801796098982806 Max 0.38944620290701 Avg 0.379637886959078 Std 0.019140706201607294 -- Generation 60 -- Min 0.26729088847794596 Max 0.3912159303947709 Avg 0.3798964323696998 Std 0.023198401681461818 -- Generation 70 -- Min 0.21133531772606345 Max 0.3950050287491568 Avg 0.37469567513749086 Std 0.03420558912414291 -- Generation 80 -- Min 0.21171669656844583 Max 0.4058675043351204 Avg 0.3812665932317118 Std 0.03153344176439912 -- Generation 90 -- Min 0.20180455278981882 Max 0.4104840912125082 Avg 0.3866611713552843 Std 0.03701005406305462 -- Generation 100 -- Min 0.28340805121794627 Max 0.4110386561764507 Avg 0.39566545768268324 Std 0.02810991799225076 -- Generation 110 -- Min 0.24518756448680934 Max 0.4110386561764507 Avg 0.40258641725193356 Std 0.0257248464919013 -- Generation 120 -- Min 0.2769103854641983 Max 0.417042295438066 Avg 0.39784629523490933 Std 0.03259146795169552 -- Generation 130 -- Min 0.20150276112528617 Max 0.4158616708464441 Avg 0.3939307130063995 Std 0.04608386511218094 -- Generation 140 -- Min 0.2087765152749017 Max 0.42221215828000513 Avg 0.3981990798306988 Std 0.04694350976355507 -- Generation 150 -- Min 0.16886243402644718 Max 0.42221215828000513 Avg 0.3967645211550668 Std 0.053247777996042266 -- Generation 160 -- Min 0.25533466409997224 Max 0.42221215828000513 Avg 0.4020915222151719 Std 0.04094986311627278 -- Generation 170 -- Min 0.19535974002304135 Max 0.42366771333429093 Avg 0.3975853471752703 Std 0.046442297227156516 -- Generation 180 -- Min 0.19162697917767751 Max 0.42366771333429093 Avg 0.4088782628420219 Std 0.03933478928873509 -- Generation 190 -- Min 0.14790891939776088 Max 0.42366771333429093 Avg 0.4006419264154155 Std 0.04654123005281554 -- Generation 200 -- Min 0.1248733058147548 Max 0.42366771333429093 Avg 0.39326357916162047 Std 0.06203199966330729 -- Generation 210 -- Min 0.1998683176711413 Max 0.42366771333429093 Avg 0.4013102177792877 Std 0.04876407561746071 -- Generation 220 -- Min 0.13219644164923103 Max 0.42366771333429093 Avg 0.40176872924538265 Std 0.049470573683475176 -- Generation 230 -- Min 0.1888953565893021 Max 0.42366771333429093 Avg 0.39478799163871264 Std 0.04790143001773574 -- Generation 240 -- Min 0.21195716101085546 Max 0.42366771333429093 Avg 0.4104397587371369 Std 0.03090233929036218 -- Generation 250 -- Min 0.2662844071266401 Max 0.42366771333429093 Avg 0.41105267670954654 Std 0.03331597263986495 -- Generation 260 -- Min 0.23408543525568162 Max 0.42366771333429093 Avg 0.406348276149598 Std 0.03928903933686302 -- Generation 270 -- Min 0.14738062919982625 Max 0.42366771333429093 Avg 0.4047697432050703 Std 0.04682223251162432 -- Generation 280 -- Min 0.1894630353193916 Max 0.42366771333429093 Avg 0.40588447484511997 Std 0.04472983687795861 -- Generation 290 -- Min 0.24459974257249253 Max 0.42366771333429093 Avg 0.40456827798778217 Std 0.03668043893431209 -- Generation 300 -- Min 0.17436967130961886 Max 0.42366771333429093 Avg 0.404093178738322 Std 0.04328959141332219 -- Generation 310 -- Min 0.28038348083605374 Max 0.42366771333429093 Avg 0.41081696239795995 Std 0.03514291134863696 -- Generation 320 -- Min 0.21995882948478915 Max 0.42366771333429093 Avg 0.3974277668015373 Std 0.050046900499349 -- Generation 330 -- Min 0.2056213679828531 Max 0.42366771333429093 Avg 0.405814324600371 Std 0.037428179656638715 -- Generation 340 -- Min 0.20137470993628195 Max 0.42366771333429093 Avg 0.40271299943154604 Std 0.04282375068511029 -- Generation 350 -- Min 0.1537243237860658 Max 0.42366771333429093 Avg 0.39335357345331295 Std 0.06182443203366039 -- Generation 360 -- Min 0.261694094193424 Max 0.42366771333429093 Avg 0.4065304328813694 Std 0.037096441863897406 -- Generation 370 -- Min 0.2093251072995391 Max 0.42366771333429093 Avg 0.4015399170141589 Std 0.04953990718723479 -- Generation 380 -- Min 0.24512071791447543 Max 0.42366771333429093 Avg 0.41269250363697124 Std 0.03231483214899961 -- Generation 390 -- Min 0.2709478774594346 Max 0.42366771333429093 Avg 0.40070579035571713 Std 0.03759621536249181 -- Generation 400 -- Min 0.2565542805420291 Max 0.42366771333429093 Avg 0.4138776480305757 Std 0.027465178735691348 -- Generation 410 -- Min 0.23727867037697517 Max 0.42366771333429093 Avg 0.40268597306677656 Std 0.0427172742447649 -- Generation 420 -- Min 0.18983309656054978 Max 0.42366771333429093 Avg 0.40629558845016917 Std 0.04341718082004881 -- Generation 430 -- Min 0.18101322352219557 Max 0.42366771333429093 Avg 0.4035810922668952 Std 0.04585297691537933 -- Generation 440 -- Min 0.227672615045858 Max 0.42366771333429093 Avg 0.4057577847825931 Std 0.0442492513651765 -- Generation 450 -- Min 0.23710455054529714 Max 0.42366771333429093 Avg 0.41117917850552826 Std 0.03363750559040601 -- Generation 460 -- Min 0.08988996032081291 Max 0.42366771333429093 Avg 0.4009419728311891 Std 0.05449152239577353 -- Generation 470 -- Min 0.11527700007668522 Max 0.42366771333429093 Avg 0.40999994997578554 Std 0.042021677778047786 -- Generation 480 -- Min 0.15198868340852528 Max 0.42366771333429093 Avg 0.40436359182367526 Std 0.04623802664800584 -- Generation 490 -- Min 0.26670694895044594 Max 0.42366771333429093 Avg 0.41118802365242024 Std 0.02989065874206497 -- Generation 500 -- Min 0.18019503179727375 Max 0.42366771333429093 Avg 0.4068886075847574 Std 0.044026328140046894 -- Generation 510 -- Min 0.18541255432669387 Max 0.42366771333429093 Avg 0.40809331871128435 Std 0.04259780322332224 -- Generation 520 -- Min 0.17665935926709986 Max 0.42366771333429093 Avg 0.40069530156479205 Std 0.04927438214331812 -- Generation 530 -- Min 0.19511687290603702 Max 0.42366771333429093 Avg 0.3991044486403931 Std 0.04644896965516449 -- Generation 540 -- Min 0.210011510419895 Max 0.42366771333429093 Avg 0.40556304371398844 Std 0.0442500281501772 -- Generation 550 -- Min 0.2750765678912963 Max 0.42366771333429093 Avg 0.40303636146077565 Std 0.038294169220913526 -- Generation 560 -- Min 0.18369043093106618 Max 0.42366771333429093 Avg 0.39933116173348115 Std 0.05294318055756777 -- Generation 570 -- Min 0.12152029316575583 Max 0.42366771333429093 Avg 0.3920871538163018 Std 0.059184455780239516 -- Generation 580 -- Min 0.1667310920233779 Max 0.42366771333429093 Avg 0.4067356569170249 Std 0.04303722642536564 -- Generation 590 -- Min 0.20090505043542428 Max 0.42366771333429093 Avg 0.4001671108466099 Std 0.047950381105646006 -- Generation 600 -- Min 0.2001478246585692 Max 0.42366771333429093 Avg 0.40568591046467195 Std 0.04536819977211841 -- Generation 610 -- Min 0.17786253714054404 Max 0.42366771333429093 Avg 0.4079088549883171 Std 0.03956429199954263 -- Generation 620 -- Min 0.13580634649446235 Max 0.42366771333429093 Avg 0.40551286532322917 Std 0.04778164544560659 -- Generation 630 -- Min 0.17212027338332464 Max 0.42366771333429093 Avg 0.40859748033091775 Std 0.040277521378380324 -- Generation 640 -- Min 0.16167805376900612 Max 0.42366771333429093 Avg 0.4017074532360276 Std 0.04704818620766041 -- Generation 650 -- Min 0.17690990724460404 Max 0.42366771333429093 Avg 0.4041559410076943 Std 0.0478507132974047 -- Generation 660 -- Min 0.2231880203748744 Max 0.42366771333429093 Avg 0.4044527595575074 Std 0.040351094708899936 -- Generation 670 -- Min 0.2090301844529244 Max 0.42366771333429093 Avg 0.406698287692167 Std 0.04136056947686003 -- Generation 680 -- Min 0.19911272941590272 Max 0.42366771333429093 Avg 0.41032789465199004 Std 0.03550510065625474 -- Generation 690 -- Min 0.2906977236478328 Max 0.42366771333429093 Avg 0.40652510688318905 Std 0.03383842831657738 -- Generation 700 -- Min 0.231031550413032 Max 0.42366771333429093 Avg 0.40470159696317415 Std 0.03994583096074054 -- Generation 710 -- Min 0.1628697533528168 Max 0.42366771333429093 Avg 0.4051208607554637 Std 0.04524963273024818 -- Generation 720 -- Min 0.2605909052477963 Max 0.42366771333429093 Avg 0.4102197294116819 Std 0.031864942204622264 -- Generation 730 -- Min 0.11212969524513498 Max 0.42366771333429093 Avg 0.4046865212910303 Std 0.045432801782841384 -- Generation 740 -- Min 0.1805023212730913 Max 0.42366771333429093 Avg 0.40855971676587655 Std 0.03854498831854235 -- Generation 750 -- Min 0.1523825688864346 Max 0.42366771333429093 Avg 0.4103716105850825 Std 0.035546467155131906 -- Generation 760 -- Min 0.233524492828496 Max 0.42366771333429093 Avg 0.4072096837445608 Std 0.041237592841785874 -- Generation 770 -- Min 0.20564117361939135 Max 0.42366771333429093 Avg 0.4106569148915565 Std 0.036695578093662216 -- Generation 780 -- Min 0.23010104669177212 Max 0.42366771333429093 Avg 0.4053065311133191 Std 0.03826948407385071 -- Generation 790 -- Min 0.2257624257126608 Max 0.42366771333429093 Avg 0.4063893182606215 Std 0.032391064730418036 -- Generation 800 -- Min 0.20390623334195884 Max 0.42366771333429093 Avg 0.40334546306479224 Std 0.04707681496847551 -- Generation 810 -- Min 0.219781386551576 Max 0.42366771333429093 Avg 0.4091909222944933 Std 0.03703490856327938 -- Generation 820 -- Min 0.24332315369743693 Max 0.42366771333429093 Avg 0.410065783574576 Std 0.02895024814930391 -- Generation 830 -- Min 0.2407028358348224 Max 0.42366771333429093 Avg 0.40903380709093434 Std 0.03946254861324527 -- Generation 840 -- Min 0.23559211333725028 Max 0.42366771333429093 Avg 0.4057014804433357 Std 0.0371947848644744 -- Generation 850 -- Min 0.1770830735961478 Max 0.42366771333429093 Avg 0.40273075285057325 Std 0.05093684402981635 -- Generation 860 -- Min 0.2077195686138316 Max 0.42366771333429093 Avg 0.4056004910922837 Std 0.03721490625361571 -- Generation 870 -- Min 0.1673892182621876 Max 0.42366771333429093 Avg 0.39863263297985446 Std 0.05358078976486293 -- Generation 880 -- Min 0.24450617455255996 Max 0.42366771333429093 Avg 0.40879829620508046 Std 0.0344055845393514 -- Generation 890 -- Min 0.1360814382883007 Max 0.42366771333429093 Avg 0.40183677348006985 Std 0.056002505421778835 -- Generation 900 -- Min 0.21787669286667052 Max 0.42366771333429093 Avg 0.4060871358647312 Std 0.040528390734497904 -- Generation 910 -- Min 0.1584316680199338 Max 0.42366771333429093 Avg 0.4048175583947982 Std 0.04618061479820643 -- Generation 920 -- Min 0.17960033853031204 Max 0.42366771333429093 Avg 0.40393863605760044 Std 0.0430530233141374 -- Generation 930 -- Min 0.14484765516310108 Max 0.42366771333429093 Avg 0.40675900139992954 Std 0.047877189303721285 -- Generation 940 -- Min 0.16198891369487098 Max 0.42366771333429093 Avg 0.4110215996501529 Std 0.04279238295041101 -- Generation 950 -- Min 0.1812657275496253 Max 0.42366771333429093 Avg 0.4055381369241173 Std 0.04242405944447788 -- Generation 960 -- Min 0.19961546336793823 Max 0.42366771333429093 Avg 0.4006212895124848 Std 0.04746065138563827 -- Generation 970 -- Min 0.16795028531748118 Max 0.42366771333429093 Avg 0.40679559543458177 Std 0.04634117210741844 -- Generation 980 -- Min 0.206795890726199 Max 0.42366771333429093 Avg 0.4060433570375776 Std 0.03947687210814666 -- Generation 990 -- Min 0.1998767697415896 Max 0.42366771333429093 Avg 0.40461990031746325 Std 0.041677453948141714 -- Generation 1000 -- Min 0.1723372487694089 Max 0.42366771333429093 Avg 0.3983785256546692 Std 0.051674504477156866 -- End of (successful) evolution -- Fitness of the best solution is: 0.4237 Score components in the best solution: #####Begin##### Dock35 D6GridES D6GridInt D6HawkinsES D6PbsaSA D6SASAComPhobic GPLPDEClash OECSClash OECSLipo OECSHB OECCG3ACC OECCG4HB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.42 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 23.07 EF of the best solution in a fraction of screening data of 0.05: 7.42 EF of the best solution in a fraction of screening data of 0.1: 4.63 BEDROC of the best solution for alpha equals to 160.9: 0.42 BEDROC of the best solution for alpha equals to 32.2: 0.37 BEDROC of the best solution for alpha equals to 16.1: 0.40 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.42 Std BEDROC for alpha 160.9 in bootstrap: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 22.85 Std EF for fraction of size 0.01 in bootstrap: 2.32 Mean EF for fraction of size 0.05 in bootstrap: 7.34 Std EF for fraction of size 0.05 in bootstrap: 0.62 Mean EF for fraction of size 0.1 in bootstrap: 4.61 Std EF for fraction of size 0.1 in bootstrap: 0.32 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.42 Std BEDROC for alpha 160.9 in bootstrap: 0.04 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.37 Std BEDROC for alpha 32.2 in bootstrap: 0.03 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.40 Std BEDROC for alpha 16.1 in bootstrap: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Best performing scoring function or component. Performance anlyses include bootstrap cross-validation results: Best individual scoring functions for Alpha=160.9 is D6PbsaSA. BEDROC is: 0.23 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.23 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 D6PbsaSA. EF: 11.75 Mean EF for fraction of size 0.01 in bootstrap of best function: 11.48 Std EF for fraction of size 0.01 in bootstrap of best function: 1.94 Best individual scoring functions for fraction of screened data 0.05 is D6PbsaSA. EF: 4.45 Mean EF for fraction of size 0.05 in bootstrap of best function: 4.49 Std EF for fraction of size 0.05 in bootstrap of best function: 0.54 Best individual scoring functions for fraction of screened data 0.1 is OEChemScore. EF: 3.49 Mean EF for fraction of size 0.1 in bootstrap of best function: 3.49 Std EF for fraction of size 0.1 in bootstrap of best function: 0.31 Best individual scoring functions for Alpha=160.9 is D6PbsaSA. BEDROC is: 0.23 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.23 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=32.2 is D6PbsaSA. BEDROC is: 0.20 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.20 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is OEChemScore. BEDROC is: 0.26 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.26 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: 0.16 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 7.84 EF of all functions combination at a fraction of screening data of 0.05: 4.28 EF of all functions combination at a fraction of screening data of 0.1: 3.01 BEDROC of all functions combination for alpha equals to 160.9: 0.16 BEDROC of all functions combination for alpha equals to 32.2: 0.18 BEDROC of all functions combination for alpha equals to 16.1: 0.23 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 58.77 Maximum EF at a fraction of screening data of 0.05: 19.91 Maximum EF at a fraction of screening data of 0.1: 9.96 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 326.43