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: D6GridVDW D6HawkinsVDW D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES Ranking of score D6Grid correlated with rankings of scores: D6GridVDW 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 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 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 D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo 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 OECCG3Steric 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 13.098278335724535 Max 27.575322812051652 Avg 22.811685796269735 Std 2.1104469356547493 -- Generation 20 -- Min 21.026183644189384 Max 30.332855093256818 Avg 27.995846484935445 Std 1.8275673916213608 -- Generation 30 -- Min 19.992109038737446 Max 32.74569583931133 Avg 30.384558823529396 Std 2.2094566080477813 -- Generation 40 -- Min 21.715566714490677 Max 33.43507890961263 Avg 31.78400645624103 Std 1.8634363595254515 -- Generation 50 -- Min 28.954088952654235 Max 33.77977044476327 Avg 32.855997130559516 Std 0.9234645836287533 -- Generation 60 -- Min 24.128407460545194 Max 34.12446197991392 Avg 32.180401721664246 Std 2.4410002218948788 -- Generation 70 -- Min 26.541248206599715 Max 34.12446197991392 Avg 32.70088593974174 Std 1.8243627829630844 -- Generation 80 -- Min 22.060258249641322 Max 34.46915351506456 Avg 33.10417503586803 Std 2.13314773142546 -- Generation 90 -- Min 27.920014347202297 Max 35.15853658536586 Avg 33.99003228120519 Std 1.307917030125124 -- Generation 100 -- Min 23.78371592539455 Max 35.15853658536586 Avg 34.27267934002866 Std 2.032952569710197 -- Generation 110 -- Min 26.19655667144907 Max 36.19261119081779 Avg 34.5001757532281 Std 1.6830656220989184 -- Generation 120 -- Min 25.162482065997132 Max 36.19261119081779 Avg 35.04478837876617 Std 2.4123753676010993 -- Generation 130 -- Min 24.817790530846487 Max 36.88199426111908 Avg 35.24470946915355 Std 2.4026631913097343 -- Generation 140 -- Min 24.473098995695842 Max 36.88199426111908 Avg 35.299860114777594 Std 2.7635986424235197 -- Generation 150 -- Min 23.78371592539455 Max 36.88199426111908 Avg 35.816897417503576 Std 2.5013754336811997 -- Generation 160 -- Min 25.162482065997132 Max 36.88199426111908 Avg 36.00992467718794 Std 2.267355136949834 -- Generation 170 -- Min 23.78371592539455 Max 36.88199426111908 Avg 35.86860114777617 Std 2.26649821450058 -- Generation 180 -- Min 25.162482065997132 Max 37.226685796269734 Avg 35.86515423242466 Std 2.509096317453449 -- Generation 190 -- Min 28.60939741750359 Max 37.226685796269734 Avg 35.82034433285504 Std 2.204775964084856 -- Generation 200 -- Min 27.575322812051652 Max 37.226685796269734 Avg 36.04784074605447 Std 2.413421727553321 -- Generation 210 -- Min 27.575322812051652 Max 37.226685796269734 Avg 36.20984576757526 Std 2.064339733390732 -- Generation 220 -- Min 27.230631276901004 Max 37.57137733142038 Avg 36.31325322812048 Std 2.418435497113512 -- Generation 230 -- Min 25.851865136298425 Max 37.57137733142038 Avg 36.251208751793435 Std 2.660632408074606 -- Generation 240 -- Min 17.23457675753228 Max 37.57137733142038 Avg 35.906517216642804 Std 3.684833120620445 -- Generation 250 -- Min 23.78371592539455 Max 37.57137733142038 Avg 36.08230989956962 Std 2.655637451166192 -- Generation 260 -- Min 21.715566714490677 Max 37.57137733142038 Avg 36.261549497847966 Std 2.665069711714146 -- Generation 270 -- Min 24.817790530846487 Max 37.57137733142038 Avg 36.3890853658537 Std 2.7559182215785585 -- Generation 280 -- Min 26.541248206599715 Max 37.57137733142038 Avg 36.39942611190823 Std 2.4177598964116105 -- Generation 290 -- Min 27.920014347202297 Max 37.57137733142038 Avg 36.42355451936877 Std 2.226427170879574 -- Generation 300 -- Min 27.920014347202297 Max 37.57137733142038 Avg 36.630369440459155 Std 2.12529935701202 -- Generation 310 -- Min 24.817790530846487 Max 37.57137733142038 Avg 36.08575681492114 Std 2.6858062723668747 -- Generation 320 -- Min 26.88593974175036 Max 37.57137733142038 Avg 36.4855989956959 Std 2.5190207377276894 -- Generation 330 -- Min 24.128407460545194 Max 37.57137733142038 Avg 35.98924318507895 Std 2.670901251960999 -- Generation 340 -- Min 18.26865136298422 Max 37.57137733142038 Avg 36.23397417503591 Std 3.0769507275175663 -- Generation 350 -- Min 25.50717360114778 Max 37.57137733142038 Avg 36.13401362984221 Std 2.7918120607255563 -- Generation 360 -- Min 17.923959827833574 Max 37.57137733142038 Avg 35.38603299856532 Std 3.9812155821403232 -- Generation 370 -- Min 25.851865136298425 Max 37.57137733142038 Avg 36.36840387374467 Std 2.4268315906962687 -- Generation 380 -- Min 22.060258249641322 Max 37.57137733142038 Avg 35.48944045911051 Std 3.5524706280610916 -- Generation 390 -- Min 27.230631276901004 Max 37.57137733142038 Avg 36.52351506456246 Std 2.404909654186426 -- Generation 400 -- Min 23.439024390243905 Max 37.57137733142038 Avg 36.03060616929702 Std 3.329604259886072 -- Generation 410 -- Min 23.094332855093256 Max 37.57137733142038 Avg 36.14780129124826 Std 2.98418276678918 -- Generation 420 -- Min 27.575322812051652 Max 37.57137733142038 Avg 36.32704088952658 Std 2.593168736036423 -- Generation 430 -- Min 25.50717360114778 Max 37.57137733142038 Avg 36.30635939741755 Std 2.4163122469812865 -- Generation 440 -- Min 30.332855093256818 Max 37.57137733142038 Avg 36.64071018651367 Std 1.9495650844215584 -- Generation 450 -- Min 25.851865136298425 Max 37.57137733142038 Avg 36.240868005738925 Std 2.8091916030140736 -- Generation 460 -- Min 24.473098995695842 Max 37.57137733142038 Avg 35.95132711621238 Std 3.109301069515499 -- Generation 470 -- Min 26.541248206599715 Max 37.57137733142038 Avg 36.23397417503591 Std 2.598837026243146 -- Generation 480 -- Min 23.439024390243905 Max 37.57137733142038 Avg 36.10988522238169 Std 3.1524184537903124 -- Generation 490 -- Min 24.473098995695842 Max 37.57137733142038 Avg 36.437342180774806 Std 2.569418192316932 -- Generation 500 -- Min 26.88593974175036 Max 37.57137733142038 Avg 36.78203371592545 Std 2.0300517173322232 -- Generation 510 -- Min 17.923959827833574 Max 37.57137733142038 Avg 36.35461621233864 Std 2.986491086059418 -- Generation 520 -- Min 24.817790530846487 Max 37.57137733142038 Avg 36.623475609756134 Std 2.5256153524116196 -- Generation 530 -- Min 28.264705882352942 Max 37.57137733142038 Avg 35.89962338593979 Std 2.717330414321971 -- Generation 540 -- Min 27.575322812051652 Max 37.57137733142038 Avg 36.53040889526547 Std 2.233845822809262 -- Generation 550 -- Min 29.988163558106173 Max 37.57137733142038 Avg 36.602794117647115 Std 1.9757140291485629 -- Generation 560 -- Min 25.851865136298425 Max 37.57137733142038 Avg 36.23742109038743 Std 2.7522081200865784 -- Generation 570 -- Min 24.128407460545194 Max 37.57137733142038 Avg 35.82379124820664 Std 3.2940159402639035 -- Generation 580 -- Min 25.162482065997132 Max 37.57137733142038 Avg 36.306359397417545 Std 2.7990374682931987 -- Generation 590 -- Min 26.88593974175036 Max 37.57137733142038 Avg 36.02371233859402 Std 2.8081234737091876 -- Generation 600 -- Min 24.473098995695842 Max 37.57137733142038 Avg 35.91341104734582 Std 2.849369177773872 -- Generation 610 -- Min 22.060258249641322 Max 37.57137733142038 Avg 36.42700143472027 Std 2.533367883572556 -- Generation 620 -- Min 28.60939741750359 Max 37.57137733142038 Avg 36.15124820659977 Std 2.6061415560902614 -- Generation 630 -- Min 22.749641319942615 Max 37.57137733142038 Avg 36.70620157819231 Std 2.2887595800921186 -- Generation 640 -- Min 26.19655667144907 Max 37.57137733142038 Avg 35.74451219512199 Std 2.898894746972837 -- Generation 650 -- Min 25.162482065997132 Max 37.57137733142038 Avg 36.23052725968441 Std 2.509342538933155 -- Generation 660 -- Min 24.473098995695842 Max 37.57137733142038 Avg 36.01681850789101 Std 3.098197887822772 -- Generation 670 -- Min 25.162482065997132 Max 37.57137733142038 Avg 36.24086800573893 Std 2.794774611565046 -- Generation 680 -- Min 26.541248206599715 Max 37.57137733142038 Avg 36.68896700143477 Std 2.148354802981572 -- Generation 690 -- Min 24.817790530846487 Max 37.57137733142038 Avg 36.1753766140603 Std 2.7770139363632396 -- Generation 700 -- Min 26.19655667144907 Max 37.57137733142038 Avg 36.18227044476332 Std 2.566716302144944 -- Generation 710 -- Min 25.50717360114778 Max 37.57137733142038 Avg 35.23781563845054 Std 3.6488020874018865 -- Generation 720 -- Min 21.715566714490677 Max 37.57137733142038 Avg 35.530803443328594 Std 3.527890499006988 -- Generation 730 -- Min 26.541248206599715 Max 37.57137733142038 Avg 36.77169296987092 Std 2.066930941993619 -- Generation 740 -- Min 24.817790530846487 Max 37.57137733142038 Avg 36.29257173601153 Std 2.8223880894683586 -- Generation 750 -- Min 22.404949784791967 Max 37.57137733142038 Avg 36.51317431850794 Std 2.5763265463693075 -- Generation 760 -- Min 24.473098995695842 Max 37.57137733142038 Avg 36.14780129124824 Std 2.7335820817169827 -- Generation 770 -- Min 24.473098995695842 Max 37.57137733142038 Avg 36.185717360114815 Std 3.0694892489420953 -- Generation 780 -- Min 25.162482065997132 Max 37.57137733142038 Avg 36.1719296987088 Std 2.8862930472707076 -- Generation 790 -- Min 26.541248206599715 Max 37.57137733142038 Avg 36.3856384505022 Std 2.5777396425401737 -- Generation 800 -- Min 26.19655667144907 Max 37.57137733142038 Avg 36.33738163558111 Std 2.5675146734677887 -- Generation 810 -- Min 24.473098995695842 Max 37.57137733142038 Avg 36.23397417503591 Std 2.8558603766545683 -- Generation 820 -- Min 27.230631276901004 Max 37.57137733142038 Avg 36.23052725968441 Std 2.6627928641038414 -- Generation 830 -- Min 24.128407460545194 Max 37.57137733142038 Avg 36.371850789096165 Std 2.580116875139298 -- Generation 840 -- Min 24.128407460545194 Max 37.57137733142038 Avg 36.409766857962744 Std 2.648817083260069 -- Generation 850 -- Min 24.128407460545194 Max 37.57137733142038 Avg 36.50628048780493 Std 2.5070688066498494 -- Generation 860 -- Min 25.162482065997132 Max 37.57137733142038 Avg 36.23742109038742 Std 2.8204341421784616 -- Generation 870 -- Min 27.920014347202297 Max 37.57137733142038 Avg 37.15430057388815 Std 1.6147575217131613 -- Generation 880 -- Min 22.404949784791967 Max 37.57137733142038 Avg 36.044393830703044 Std 2.9840235065374077 -- Generation 890 -- Min 19.302725968436157 Max 37.57137733142038 Avg 36.00647776183648 Std 2.8815964951257533 -- Generation 900 -- Min 27.920014347202297 Max 37.57137733142038 Avg 36.79926829268298 Std 1.8677828938935641 -- Generation 910 -- Min 22.749641319942615 Max 37.57137733142038 Avg 36.27533715925399 Std 2.90651620287357 -- Generation 920 -- Min 23.439024390243905 Max 37.57137733142038 Avg 36.64760401721669 Std 2.4644263624101446 -- Generation 930 -- Min 17.57926829268293 Max 37.57137733142038 Avg 35.97890243902444 Std 3.3613275085812204 -- Generation 940 -- Min 24.128407460545194 Max 37.57137733142038 Avg 36.55453730272602 Std 2.5846694246119926 -- Generation 950 -- Min 21.715566714490677 Max 37.57137733142038 Avg 36.416660688665765 Std 2.9508393881512713 -- Generation 960 -- Min 23.78371592539455 Max 37.57137733142038 Avg 36.22363342898139 Std 2.866580063053304 -- Generation 970 -- Min 20.68149210903874 Max 37.57137733142038 Avg 36.81994978479201 Std 2.3952366513097174 -- Generation 980 -- Min 27.575322812051652 Max 37.57137733142038 Avg 36.77513988522243 Std 2.0811463285485265 -- Generation 990 -- Min 25.851865136298425 Max 37.57137733142038 Avg 36.29601865136303 Std 2.6016790988550946 -- Generation 1000 -- Min 26.541248206599715 Max 37.57137733142038 Avg 36.395979196556716 Std 2.4861293645748606 -- End of (successful) evolution -- Fitness of the best solution is: 37.5714 Score components in the best solution: #####Begin##### Dock35 D6GridES D6GridInt D6HawkinsES D6PbsaSA D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo GASPNoSimplex GASPS GPLPSCHO OECSLipo OECCG3Steric OECCG3ProDesolv #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 37.57 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 37.57 EF of the best solution in a fraction of screening data of 0.05: 11.35 EF of the best solution in a fraction of screening data of 0.1: 6.43 BEDROC of the best solution for alpha equals to 160.9: 0.67 BEDROC of the best solution for alpha equals to 32.2: 0.56 BEDROC of the best solution for alpha equals to 16.1: 0.59 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 37.51 Std EF for fraction of size 0.01 in bootstrap: 2.23 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 37.51 Std EF for fraction of size 0.01 in bootstrap: 2.23 Mean EF for fraction of size 0.05 in bootstrap: 11.35 Std EF for fraction of size 0.05 in bootstrap: 0.58 Mean EF for fraction of size 0.1 in bootstrap: 6.43 Std EF for fraction of size 0.1 in bootstrap: 0.27 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.68 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.56 Std BEDROC for alpha 32.2 in bootstrap: 0.03 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.59 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 fraction of screened data 0.01 is Dock35. EF is: 23.44 Mean EF for fraction of size 0.01 in bootstrap of best function: 23.28 Std EF for fraction of size 0.01 in bootstrap of best function: 2.07 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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: 23.44 Mean EF for fraction of size 0.01 in bootstrap of best function: 23.28 Std EF for fraction of size 0.01 in bootstrap of best function: 2.07 Best individual scoring functions for fraction of screened data 0.05 is Dock35. EF: 8.44 Mean EF for fraction of size 0.05 in bootstrap of best function: 8.45 Std EF for fraction of size 0.05 in bootstrap of best function: 0.58 Best individual scoring functions for fraction of screened data 0.1 is GASPNoSimplex. EF: 5.47 Mean EF for fraction of size 0.1 in bootstrap of best function: 5.47 Std EF for fraction of size 0.1 in bootstrap of best function: 0.28 Best individual scoring functions for Alpha=160.9 is Dock35. BEDROC is: 0.45 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.44 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: 0.41 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.41 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.03 Best individual scoring functions for Alpha=16.1 is Dock35. BEDROC is: 0.45 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.45 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 12.41 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 12.41 EF of all functions combination at a fraction of screening data of 0.05: 6.16 EF of all functions combination at a fraction of screening data of 0.1: 3.84 BEDROC of all functions combination for alpha equals to 160.9: 0.24 BEDROC of all functions combination for alpha equals to 32.2: 0.26 BEDROC of all functions combination for alpha equals to 16.1: 0.31 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 56.53 Maximum EF at a fraction of screening data of 0.05: 19.93 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: 413.34