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 Ranking of score D6ContinuousVDW correlated with rankings of scores: D6GridVDW D6HawkinsVDW D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES Ranking of score D6GridVDW correlated with rankings of scores: D6HawkinsVDW D6PbsaVDW Ranking of score D6HawkinsVDW correlated with rankings of scores: D6PbsaVDW Ranking of score D6HawkinsSA correlated with rankings of scores: D6PbsaSA 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 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 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 :18 Number of rankings not correlated :63 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6Grid D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSHB GCSSLipo GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSHB OEChemgauss3 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 0.3367781561527746 Max 0.7666117689164434 Avg 0.5828310103923474 Std 0.06599753131918963 -- Generation 20 -- Min 0.6313861955449975 Max 0.8241928454724661 Avg 0.7695761961639556 Std 0.03967149727837894 -- Generation 30 -- Min 0.6092000112112193 Max 0.8561227624646712 Avg 0.8235290021694442 Std 0.0358761879479233 -- Generation 40 -- Min 0.7069082512944194 Max 0.8816608423173226 Avg 0.8451036491500097 Std 0.032688200294934217 -- Generation 50 -- Min 0.5543313534373291 Max 0.9183337876957861 Avg 0.8649900056537827 Std 0.055197684353027736 -- Generation 60 -- Min 0.6906318233312166 Max 0.9259554743995828 Avg 0.8991610576453628 Std 0.04094335976276258 -- Generation 70 -- Min 0.6871032809400587 Max 0.9350032506919538 Avg 0.9090658616644063 Std 0.04911730609885672 -- Generation 80 -- Min 0.3850732443971482 Max 0.9350032506919538 Avg 0.9061793814364048 Std 0.07508583947057343 -- Generation 90 -- Min 0.5868618183940351 Max 0.9350032506919538 Avg 0.9007026663579295 Std 0.06804866985403271 -- Generation 100 -- Min 0.7047726033478909 Max 0.9372847762859271 Avg 0.9122803955549134 Std 0.049049327461519646 -- Generation 110 -- Min 0.5141810775950756 Max 0.9415907081370679 Avg 0.9142474379518792 Std 0.0722755757862707 -- Generation 120 -- Min 0.32928289823327905 Max 0.9463141462338843 Avg 0.9045380060165084 Std 0.09004235419245497 -- Generation 130 -- Min 0.6303322467903743 Max 0.9463141462338843 Avg 0.9352865154270985 Std 0.042381277052163185 -- Generation 140 -- Min 0.7317640568350602 Max 0.9463141462338843 Avg 0.9264935127790137 Std 0.04530755038542022 -- Generation 150 -- Min 0.5940500103482207 Max 0.9463141462338843 Avg 0.9240920136233522 Std 0.060184090609217394 -- Generation 160 -- Min 0.48628530229868516 Max 0.9463141462338843 Avg 0.9136927643777838 Std 0.07404785615781953 -- Generation 170 -- Min 0.6189096097801442 Max 0.9463141462338843 Avg 0.9205100652943774 Std 0.072823746962887 -- Generation 180 -- Min 0.4824840776578967 Max 0.9463141462338843 Avg 0.9191484971494287 Std 0.07558532504124771 -- Generation 190 -- Min 0.34455863842220924 Max 0.9463141462338843 Avg 0.9089707422410527 Std 0.09267049370523607 -- Generation 200 -- Min 0.46096296444935253 Max 0.9463141462338843 Avg 0.9188558095360193 Std 0.0753204406294839 -- Generation 210 -- Min 0.41798842557163013 Max 0.9463141462338843 Avg 0.9158975596350842 Std 0.08406093930581943 -- Generation 220 -- Min 0.6325793593234778 Max 0.9463141462338843 Avg 0.931687647073535 Std 0.04662345602292467 -- Generation 230 -- Min 0.44596799697462736 Max 0.9463141462338843 Avg 0.9237558047984176 Std 0.06946579586234947 -- Generation 240 -- Min 0.5595774171430518 Max 0.9463141462338843 Avg 0.9173507451656775 Std 0.07293618709686396 -- Generation 250 -- Min 0.5547957450866376 Max 0.9463141462338843 Avg 0.920010655106334 Std 0.06512709374062221 -- Generation 260 -- Min 0.6598779967239674 Max 0.9463141462338843 Avg 0.9283683253065839 Std 0.0478707529148573 -- Generation 270 -- Min 0.5970092730296003 Max 0.9463141462338843 Avg 0.9200803173924891 Std 0.059085609866625644 -- Generation 280 -- Min 0.6594819072176957 Max 0.9463141462338843 Avg 0.9245662611824721 Std 0.048987719950696874 -- Generation 290 -- Min 0.6577978789277825 Max 0.9463141462338843 Avg 0.9200883822769126 Std 0.05677788060472551 -- Generation 300 -- Min 0.5847318419430272 Max 0.9463141462338843 Avg 0.920857072102918 Std 0.06143386802257773 -- Generation 310 -- Min 0.6714064088441604 Max 0.9463141462338843 Avg 0.9333324297977788 Std 0.042237993745521306 -- Generation 320 -- Min 0.7360595389015234 Max 0.9463141462338843 Avg 0.9395799163984101 Std 0.0261874046134991 -- Generation 330 -- Min 0.5608970026636284 Max 0.9463141462338843 Avg 0.91814046007037 Std 0.060615047231255104 -- Generation 340 -- Min 0.5261402300776408 Max 0.9463141462338843 Avg 0.9220703485169166 Std 0.06139539275496435 -- Generation 350 -- Min 0.7549644852874152 Max 0.9463141462338843 Avg 0.9277678731555925 Std 0.04145311038522006 -- Generation 360 -- Min 0.7250688864519261 Max 0.9463141462338843 Avg 0.9281538165823744 Std 0.04207674442919871 -- Generation 370 -- Min 0.5220461730451107 Max 0.9463141462338843 Avg 0.917879006626857 Std 0.06884881939558449 -- Generation 380 -- Min 0.5980544480921282 Max 0.9463141462338843 Avg 0.9172771071063509 Std 0.0668520727175568 -- Generation 390 -- Min 0.6335598398277094 Max 0.9463141462338843 Avg 0.9250016262140732 Std 0.048095820550694036 -- Generation 400 -- Min 0.7305104791269043 Max 0.9463141462338843 Avg 0.9292734880623699 Std 0.03847449267258582 -- Generation 410 -- Min 0.5977593914774749 Max 0.9463141462338843 Avg 0.905418211442225 Std 0.07912767906265185 -- Generation 420 -- Min 0.7338036683387288 Max 0.9463141462338843 Avg 0.9257613932570407 Std 0.04506003915516351 -- Generation 430 -- Min 0.7226627343727069 Max 0.9463141462338843 Avg 0.9230781193697873 Std 0.04904631993948884 -- Generation 440 -- Min 0.6418564840123601 Max 0.9463141462338843 Avg 0.9146387165710774 Std 0.06556091076026334 -- Generation 450 -- Min 0.6715010649275676 Max 0.9463141462338843 Avg 0.9228977452936564 Std 0.050470520614837165 -- Generation 460 -- Min 0.594679276644781 Max 0.9463141462338843 Avg 0.9172369129150604 Std 0.06650152108996038 -- Generation 470 -- Min 0.6603072389617471 Max 0.9463141462338843 Avg 0.9232195101191982 Std 0.06095812002684793 -- Generation 480 -- Min 0.6458090343656536 Max 0.9463141462338843 Avg 0.919075020843144 Std 0.0594948045129903 -- Generation 490 -- Min 0.667368434084332 Max 0.9463141462338843 Avg 0.922919163366814 Std 0.058214434672937694 -- Generation 500 -- Min 0.7007861770559851 Max 0.9463141462338843 Avg 0.9272298232081688 Std 0.05049396602851072 -- Generation 510 -- Min 0.48182782723014983 Max 0.9463141462338843 Avg 0.9092962472589358 Std 0.08693026986780453 -- Generation 520 -- Min 0.5905942973830256 Max 0.9463141462338843 Avg 0.9223206020629088 Std 0.06175867941105784 -- Generation 530 -- Min 0.7385831017235996 Max 0.9463141462338843 Avg 0.9284705568961811 Std 0.037566837075487594 -- Generation 540 -- Min 0.768020499983921 Max 0.9463141462338843 Avg 0.9269881597954962 Std 0.045753908275964095 -- Generation 550 -- Min 0.29919611350738184 Max 0.9463141462338843 Avg 0.9073035365854887 Std 0.09310181416588158 -- Generation 560 -- Min 0.6820719050727162 Max 0.9463141462338843 Avg 0.9300029903742303 Std 0.04686920015091614 -- Generation 570 -- Min 0.765467456988025 Max 0.9463141462338843 Avg 0.9349589139039732 Std 0.032843032814611005 -- Generation 580 -- Min 0.6023011872485696 Max 0.9463141462338843 Avg 0.9212526145057658 Std 0.06005755338934233 -- Generation 590 -- Min 0.5127931451822584 Max 0.9463141462338843 Avg 0.909940049152637 Std 0.07328419618872727 -- Generation 600 -- Min 0.537938584620777 Max 0.9463141462338843 Avg 0.9228202449370622 Std 0.06146443198767211 -- Generation 610 -- Min 0.5196782900938095 Max 0.9463141462338843 Avg 0.913680049345759 Std 0.07237733776712496 -- Generation 620 -- Min 0.4052997377210198 Max 0.9463141462338843 Avg 0.9208630626730144 Std 0.07533528206279021 -- Generation 630 -- Min 0.6197534712557785 Max 0.9463141462338843 Avg 0.9146850378414314 Std 0.059842525744254776 -- Generation 640 -- Min 0.5415907523507899 Max 0.9463141462338843 Avg 0.9163884403301878 Std 0.0689693260295834 -- Generation 650 -- Min 0.48040435975328005 Max 0.9463141462338843 Avg 0.9205080326657739 Std 0.06883981774453411 -- Generation 660 -- Min 0.5266185149799667 Max 0.9463141462338843 Avg 0.9152891088006979 Std 0.07445718963513952 -- Generation 670 -- Min 0.315858177012601 Max 0.9463141462338843 Avg 0.9165370936417147 Std 0.08448561345020845 -- Generation 680 -- Min 0.5773341446172535 Max 0.9463141462338843 Avg 0.9275823025705123 Std 0.048470525805924064 -- Generation 690 -- Min 0.6741947227916067 Max 0.9463141462338843 Avg 0.9243100372405515 Std 0.05489879494921237 -- Generation 700 -- Min 0.6003504010803268 Max 0.9463141462338843 Avg 0.910945862540593 Std 0.06712580552406452 -- Generation 710 -- Min 0.6636376855213707 Max 0.9463141462338843 Avg 0.9303329979424956 Std 0.05256432651599893 -- Generation 720 -- Min 0.4966238493448596 Max 0.9463141462338843 Avg 0.9242741465422756 Std 0.06219876530366198 -- Generation 730 -- Min 0.5030326818504446 Max 0.9463141462338843 Avg 0.9235562348045526 Std 0.05918830551336698 -- Generation 740 -- Min 0.6652754676700795 Max 0.9463141462338843 Avg 0.931076544378556 Std 0.044972189946744734 -- Generation 750 -- Min 0.4715451722330654 Max 0.9463141462338843 Avg 0.9034907682805082 Std 0.09790170115429105 -- Generation 760 -- Min 0.31161662581198424 Max 0.9463141462338843 Avg 0.9184712674664364 Std 0.0798649076807913 -- Generation 770 -- Min 0.4664198076551699 Max 0.9463141462338843 Avg 0.9244194157612418 Std 0.06585310722589201 -- Generation 780 -- Min 0.5550906187177498 Max 0.9463141462338843 Avg 0.9133618164682632 Std 0.0729845914258555 -- Generation 790 -- Min 0.5230411351763834 Max 0.9463141462338843 Avg 0.921824382721643 Std 0.06115022966158429 -- Generation 800 -- Min 0.5931433413965135 Max 0.9463141462338843 Avg 0.9212901040836735 Std 0.05710047659040952 -- Generation 810 -- Min 0.7387011274184979 Max 0.9463141462338843 Avg 0.9298455979036219 Std 0.04459035971921935 -- Generation 820 -- Min 0.6591520821344606 Max 0.9463141462338843 Avg 0.9216454394822555 Std 0.0608856382370562 -- Generation 830 -- Min 0.6548944551538263 Max 0.9463141462338843 Avg 0.916711205301663 Std 0.06251028919268582 -- Generation 840 -- Min 0.6860824950291667 Max 0.9463141462338843 Avg 0.9225785689629242 Std 0.05429507498783335 -- Generation 850 -- Min 0.7011665007274857 Max 0.9463141462338843 Avg 0.9306871109115997 Std 0.04577457839309851 -- Generation 860 -- Min 0.25067354352540366 Max 0.9463141462338843 Avg 0.9131220564805115 Std 0.09920181875387735 -- Generation 870 -- Min 0.7031272086160322 Max 0.9463141462338843 Avg 0.9178305044874421 Std 0.05697736201509114 -- Generation 880 -- Min 0.6637372840060827 Max 0.9463141462338843 Avg 0.9300477218347453 Std 0.048939995307811894 -- Generation 890 -- Min 0.729517517880731 Max 0.9463141462338843 Avg 0.9187550973732205 Std 0.05201938684426664 -- Generation 900 -- Min 0.5908606983982637 Max 0.9463141462338843 Avg 0.917271445213868 Std 0.06941220843018397 -- Generation 910 -- Min 0.7226557054341786 Max 0.9463141462338843 Avg 0.9259102258176568 Std 0.05090119960295213 -- Generation 920 -- Min 0.6257168753847276 Max 0.9463141462338843 Avg 0.9144855030644973 Std 0.07034704109392555 -- Generation 930 -- Min 0.7130824728411661 Max 0.9463141462338843 Avg 0.9252213779556463 Std 0.04978638268181551 -- Generation 940 -- Min 0.5977691923050487 Max 0.9463141462338843 Avg 0.924149613281022 Std 0.06168408421851373 -- Generation 950 -- Min 0.4246780345085195 Max 0.9463141462338843 Avg 0.916827959248091 Std 0.08261579648464333 -- Generation 960 -- Min 0.4900354768496814 Max 0.9463141462338843 Avg 0.9188054676397128 Std 0.07230961868467772 -- Generation 970 -- Min 0.5890408477055828 Max 0.9463141462338843 Avg 0.9171705989217294 Std 0.06532107873027386 -- Generation 980 -- Min 0.6309675213527881 Max 0.9463141462338843 Avg 0.9291156373901717 Std 0.047483729061945625 -- Generation 990 -- Min 0.40004945839741846 Max 0.9463141462338843 Avg 0.9220546151641039 Std 0.07500140010773353 -- Generation 1000 -- Min 0.43214612331738794 Max 0.9463141462338843 Avg 0.9109143818684727 Std 0.09039821783090472 -- End of (successful) evolution -- Fitness of the best solution is: 0.9463 Score components in the best solution: #####Begin##### Dock35 D6GridES D6HawkinsES D6PbsaPB D6PbsaSA D6SASA D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPS GGSSHBExt GPLPSHB OECSRB OECCG4ProDesolv OEPLPNonPolar OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.95 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 63.05 EF of the best solution in a fraction of screening data of 0.05: 18.36 EF of the best solution in a fraction of screening data of 0.1: 9.39 BEDROC of the best solution for alpha equals to 160.9: 0.95 BEDROC of the best solution for alpha equals to 32.2: 0.91 BEDROC of the best solution for alpha equals to 16.1: 0.92 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.95 Std BEDROC for alpha 160.9 in bootstrap: 0.01 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 62.83 Std EF for fraction of size 0.01 in bootstrap: 1.19 Mean EF for fraction of size 0.05 in bootstrap: 18.35 Std EF for fraction of size 0.05 in bootstrap: 0.55 Mean EF for fraction of size 0.1 in bootstrap: 9.40 Std EF for fraction of size 0.1 in bootstrap: 0.24 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.95 Std BEDROC for alpha 160.9 in bootstrap: 0.01 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.91 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.92 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: 0.47 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.47 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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: 27.46 Mean EF for fraction of size 0.01 in bootstrap of best function: 27.63 Std EF for fraction of size 0.01 in bootstrap of best function: 3.70 Best individual scoring functions for fraction of screened data 0.05 is D6HawkinsES. EF: 13.67 Mean EF for fraction of size 0.05 in bootstrap of best function: 13.69 Std EF for fraction of size 0.05 in bootstrap of best function: 0.95 Best individual scoring functions for fraction of screened data 0.1 is D6HawkinsES. EF: 9.49 Mean EF for fraction of size 0.1 in bootstrap of best function: 9.41 Std EF for fraction of size 0.1 in bootstrap of best function: 0.29 Best individual scoring functions for Alpha=160.9 is Dock35. 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: 0.05 Best individual scoring functions for Alpha=32.2 is Dock35. BEDROC is: 0.58 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.58 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=16.1 is D6HawkinsES. BEDROC is: 0.67 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.67 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: BEDROC of all functions combination for alpha equals to 160.9: 0.24 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 14.24 EF of all functions combination at a fraction of screening data of 0.05: 7.35 EF of all functions combination at a fraction of screening data of 0.1: 5.00 BEDROC of all functions combination for alpha equals to 160.9: 0.24 BEDROC of all functions combination for alpha equals to 32.2: 0.29 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: 64.07 Maximum EF at a fraction of screening data of 0.05: 19.79 Maximum EF at a fraction of screening data of 0.1: 9.90 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 119.16