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 D6SASAPercPhilicExpo correlated with rankings of scores: D6SASAComPhilic 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 GCSDG correlated with rankings of scores: GCSSLipo 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 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 :25 Number of rankings not correlated :56 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSSHB GCSHRot 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 35.927042030134814 Max 49.27137192704203 Avg 43.4511911181602 Std 2.7392202901797083 -- Generation 20 -- Min 39.006502775574944 Max 50.29785884218874 Avg 47.93693893735131 Std 1.9664660358554922 -- Generation 30 -- Min 35.927042030134814 Max 51.32434575733545 Avg 49.28163679619347 Std 2.80174521778336 -- Generation 40 -- Min 37.98001586042823 Max 51.32434575733545 Avg 50.29785884218872 Std 2.123612642696878 -- Generation 50 -- Min 39.006502775574944 Max 51.32434575733545 Avg 50.44156701030924 Std 2.1434659216640033 -- Generation 60 -- Min 39.006502775574944 Max 52.350832672482156 Avg 50.35944805709751 Std 2.176636398198362 -- Generation 70 -- Min 35.927042030134814 Max 52.350832672482156 Avg 51.11904837430613 Std 2.877827052058385 -- Generation 80 -- Min 39.006502775574944 Max 52.350832672482156 Avg 51.20116732751788 Std 2.747765701956347 -- Generation 90 -- Min 42.08596352101507 Max 52.350832672482156 Avg 51.344875495638426 Std 2.2860027229198234 -- Generation 100 -- Min 41.05947660586836 Max 52.350832672482156 Avg 51.190902458366416 Std 2.3926394933059516 -- Generation 110 -- Min 44.138937351308485 Max 52.350832672482156 Avg 51.67335130848537 Std 1.6692331153227618 -- Generation 120 -- Min 34.90055511498811 Max 52.350832672482156 Avg 51.324345757335514 Std 2.6410852053114877 -- Generation 130 -- Min 39.006502775574944 Max 52.350832672482156 Avg 51.242226804123746 Std 2.5130278150713607 -- Generation 140 -- Min 42.08596352101507 Max 52.350832672482156 Avg 51.4167295796987 Std 2.1339821121388414 -- Generation 150 -- Min 39.006502775574944 Max 52.350832672482156 Avg 51.13957811260909 Std 2.849790941908362 -- Generation 160 -- Min 36.953528945281526 Max 52.350832672482156 Avg 51.047194290245876 Std 2.791799098239552 -- Generation 170 -- Min 43.11245043616178 Max 52.350832672482156 Avg 51.00613481364001 Std 2.348367860417743 -- Generation 180 -- Min 41.05947660586836 Max 52.350832672482156 Avg 51.55017287866778 Std 2.0559484872805087 -- Generation 190 -- Min 36.953528945281526 Max 52.350832672482156 Avg 50.89322125297385 Std 2.7588638105738323 -- Generation 200 -- Min 31.821094369547982 Max 52.350832672482156 Avg 51.10878350515467 Std 2.9725437637763186 -- Generation 210 -- Min 37.98001586042823 Max 53.37731958762887 Avg 51.35514036478989 Std 2.495250133578548 -- Generation 220 -- Min 41.05947660586836 Max 53.37731958762887 Avg 51.426994448850145 Std 2.2652591760164826 -- Generation 230 -- Min 40.03298969072165 Max 53.37731958762887 Avg 51.66308643933388 Std 2.9716929157819867 -- Generation 240 -- Min 42.08596352101507 Max 53.37731958762887 Avg 52.17632989690725 Std 2.5145996430294124 -- Generation 250 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.28924345757339 Std 2.380121919248176 -- Generation 260 -- Min 41.05947660586836 Max 53.37731958762887 Avg 51.99156225218084 Std 2.569807480690392 -- Generation 270 -- Min 43.11245043616178 Max 53.37731958762887 Avg 52.52533544805713 Std 2.1238855193112647 -- Generation 280 -- Min 43.11245043616178 Max 53.37731958762887 Avg 52.11474068199845 Std 2.3891138396346916 -- Generation 290 -- Min 43.11245043616178 Max 53.37731958762887 Avg 52.042886597938185 Std 2.4827406255491358 -- Generation 300 -- Min 39.006502775574944 Max 53.37731958762887 Avg 51.437259318001594 Std 3.3511142783792756 -- Generation 310 -- Min 42.08596352101507 Max 53.37731958762887 Avg 52.37136241078511 Std 2.1135662210070483 -- Generation 320 -- Min 42.08596352101507 Max 53.37731958762887 Avg 52.23791911181605 Std 2.454548939242233 -- Generation 330 -- Min 44.138937351308485 Max 53.37731958762887 Avg 51.85811895321176 Std 2.686494915418029 -- Generation 340 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.073681205392546 Std 2.992187348846555 -- Generation 350 -- Min 41.05947660586836 Max 53.37731958762887 Avg 51.79652973830296 Std 3.1284114921637447 -- Generation 360 -- Min 39.006502775574944 Max 53.37731958762887 Avg 52.155800158604315 Std 3.0646952592195054 -- Generation 370 -- Min 42.08596352101507 Max 53.37731958762887 Avg 52.053151467089634 Std 2.666081167732465 -- Generation 380 -- Min 37.98001586042823 Max 53.37731958762887 Avg 51.96076764472643 Std 2.753511687728663 -- Generation 390 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.35083267248218 Std 2.5059739237112724 -- Generation 400 -- Min 36.953528945281526 Max 53.37731958762887 Avg 52.094210943695515 Std 3.0601535911888846 -- Generation 410 -- Min 43.11245043616178 Max 53.37731958762887 Avg 52.39189214908807 Std 2.0982557606013095 -- Generation 420 -- Min 43.11245043616178 Max 53.37731958762887 Avg 52.48427597145126 Std 2.1612608259898134 -- Generation 430 -- Min 41.05947660586836 Max 53.37731958762887 Avg 51.80679460745443 Std 3.0258041583837594 -- Generation 440 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.25844885011898 Std 2.523133234792125 -- Generation 450 -- Min 42.08596352101507 Max 53.37731958762887 Avg 52.38162727993658 Std 2.085840607602231 -- Generation 460 -- Min 42.08596352101507 Max 53.37731958762887 Avg 52.72036796193502 Std 2.050508781777613 -- Generation 470 -- Min 43.11245043616178 Max 53.37731958762887 Avg 52.35083267248218 Std 2.3497359485066016 -- Generation 480 -- Min 41.05947660586836 Max 53.37731958762887 Avg 52.453481363996865 Std 2.4784929909147655 -- Generation 490 -- Min 37.98001586042823 Max 53.37731958762887 Avg 52.22765424266458 Std 2.716915216000272 -- Generation 500 -- Min 39.006502775574944 Max 53.37731958762887 Avg 52.07368120539256 Std 2.8441468515677606 -- Generation 510 -- Min 39.006502775574944 Max 53.37731958762887 Avg 51.94023790642349 Std 2.5764617089898123 -- Generation 520 -- Min 37.98001586042823 Max 53.37731958762887 Avg 51.9094432989691 Std 2.778178823810624 -- Generation 530 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.28924345757339 Std 2.563423722929391 -- Generation 540 -- Min 42.08596352101507 Max 53.37731958762887 Avg 52.38162727993658 Std 2.14560320963472 -- Generation 550 -- Min 37.98001586042823 Max 53.37731958762887 Avg 51.478318794607475 Std 3.4972184739045744 -- Generation 560 -- Min 31.821094369547982 Max 53.37731958762887 Avg 51.8786486915147 Std 3.244153392671105 -- Generation 570 -- Min 33.874068199841396 Max 53.37731958762887 Avg 51.940237906423484 Std 3.246036640223116 -- Generation 580 -- Min 36.953528945281526 Max 53.37731958762887 Avg 52.453481363996865 Std 2.524823972308987 -- Generation 590 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.0326217287867 Std 2.730127161848591 -- Generation 600 -- Min 31.821094369547982 Max 53.37731958762887 Avg 52.35083267248219 Std 3.113488969001421 -- Generation 610 -- Min 41.05947660586836 Max 53.37731958762887 Avg 52.36109754163366 Std 2.4571232365872477 -- Generation 620 -- Min 41.05947660586836 Max 53.37731958762887 Avg 52.5356003172086 Std 2.378173250013493 -- Generation 630 -- Min 41.05947660586836 Max 53.37731958762887 Avg 52.268713719270444 Std 2.410299693726499 -- Generation 640 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.23791911181603 Std 2.5719387068587825 -- Generation 650 -- Min 43.11245043616178 Max 53.37731958762887 Avg 52.35083267248219 Std 2.2111204841712504 -- Generation 660 -- Min 42.08596352101507 Max 53.37731958762887 Avg 52.125005551149904 Std 2.483080122423119 -- Generation 670 -- Min 37.98001586042823 Max 53.37731958762887 Avg 51.7246756542427 Std 3.096164288774684 -- Generation 680 -- Min 44.138937351308485 Max 53.37731958762887 Avg 52.11474068199843 Std 2.4414641163878636 -- Generation 690 -- Min 48.24488501189532 Max 53.37731958762887 Avg 52.74089770023794 Std 1.4281085669541755 -- Generation 700 -- Min 41.05947660586836 Max 53.37731958762887 Avg 51.91970816812056 Std 2.9148613775521492 -- Generation 710 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.32003806502778 Std 2.4867903437253034 -- Generation 720 -- Min 44.138937351308485 Max 53.37731958762887 Avg 52.30977319587632 Std 2.0525631944581475 -- Generation 730 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.51507057890567 Std 2.19062985974262 -- Generation 740 -- Min 39.006502775574944 Max 53.37731958762887 Avg 52.186594766058704 Std 2.5997491036944127 -- Generation 750 -- Min 41.05947660586836 Max 53.37731958762887 Avg 52.15580015860432 Std 2.5422705316531524 -- Generation 760 -- Min 39.006502775574944 Max 53.37731958762887 Avg 52.30977319587632 Std 2.5761345184732787 -- Generation 770 -- Min 33.874068199841396 Max 53.37731958762887 Avg 51.580967486122134 Std 3.448675242812931 -- Generation 780 -- Min 43.11245043616178 Max 53.37731958762887 Avg 52.58692466296594 Std 1.8695311246679658 -- Generation 790 -- Min 37.98001586042823 Max 53.37731958762887 Avg 51.950502775574975 Std 2.844295036312276 -- Generation 800 -- Min 43.11245043616178 Max 53.37731958762887 Avg 52.125005551149904 Std 2.5251578112597985 -- Generation 810 -- Min 41.05947660586836 Max 53.37731958762887 Avg 52.289243457573384 Std 2.719008640131837 -- Generation 820 -- Min 39.006502775574944 Max 53.37731958762887 Avg 52.16606502775578 Std 2.846091162426812 -- Generation 830 -- Min 42.08596352101507 Max 53.37731958762887 Avg 52.114740681998455 Std 2.380276858530563 -- Generation 840 -- Min 40.03298969072165 Max 53.37731958762887 Avg 51.98129738302938 Std 2.578587435382546 -- Generation 850 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.45348136399685 Std 2.387547663082028 -- Generation 860 -- Min 37.98001586042823 Max 53.37731958762887 Avg 52.166065027755785 Std 2.8163179584218185 -- Generation 870 -- Min 36.953528945281526 Max 53.37731958762887 Avg 51.80679460745442 Std 3.3434334968519797 -- Generation 880 -- Min 41.05947660586836 Max 53.37731958762887 Avg 52.27897858842192 Std 2.618064888377523 -- Generation 890 -- Min 35.927042030134814 Max 53.37731958762887 Avg 51.99156225218083 Std 3.5062455101485317 -- Generation 900 -- Min 34.90055511498811 Max 53.37731958762887 Avg 52.09421094369551 Std 2.8828570229373693 -- Generation 910 -- Min 41.05947660586836 Max 53.37731958762887 Avg 52.545865186360054 Std 2.136942619625676 -- Generation 920 -- Min 35.927042030134814 Max 53.37731958762887 Avg 52.12500555114992 Std 2.843127872370855 -- Generation 930 -- Min 39.006502775574944 Max 53.37731958762887 Avg 52.001827121332305 Std 2.907767661828507 -- Generation 940 -- Min 39.006502775574944 Max 53.37731958762887 Avg 52.49454084060273 Std 2.4636541354419697 -- Generation 950 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.42268675654245 Std 2.4560938414325872 -- Generation 960 -- Min 42.08596352101507 Max 53.37731958762887 Avg 52.48427597145127 Std 2.004437481698789 -- Generation 970 -- Min 41.05947660586836 Max 53.37731958762887 Avg 52.5048057097542 Std 2.2553531720282938 -- Generation 980 -- Min 35.927042030134814 Max 53.37731958762887 Avg 51.86838382236324 Std 3.396586106583727 -- Generation 990 -- Min 40.03298969072165 Max 53.37731958762887 Avg 52.320038065027795 Std 2.4483595822488753 -- Generation 1000 -- Min 32.84758128469469 Max 53.37731958762887 Avg 51.478318794607475 Std 3.9950654467834603 -- End of (successful) evolution -- Fitness of the best solution is: 53.3773 Score components in the best solution: #####Begin##### Dock35 D6HawkinsES D6PbsaVDW D6PbsaPB D6SASAComLigTot D6SASAComPhobic D6SASAPhobic D6SASAPercOtherExpo D6SASAOther GCSNoSimplex GGSSVDWExt GPLPSPLP GPLPSHB GPLPSCHO GPLPDETors OEChemScore OEChemgauss3 OECCG3ProDesolv OECCG3ACC OECCG3Don OEChemgauss4 OECCG4HB OEPLPNonPolar OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 53.38 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 53.38 EF of the best solution in a fraction of screening data of 0.05: 12.77 EF of the best solution in a fraction of screening data of 0.1: 7.31 BEDROC of the best solution for alpha equals to 160.9: 0.76 BEDROC of the best solution for alpha equals to 32.2: 0.65 BEDROC of the best solution for alpha equals to 16.1: 0.67 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 51.40 Std EF for fraction of size 0.01 in bootstrap: 3.76 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 51.40 Std EF for fraction of size 0.01 in bootstrap: 3.76 Mean EF for fraction of size 0.05 in bootstrap: 12.75 Std EF for fraction of size 0.05 in bootstrap: 0.95 Mean EF for fraction of size 0.1 in bootstrap: 7.29 Std EF for fraction of size 0.1 in bootstrap: 0.43 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.75 Std BEDROC for alpha 160.9 in bootstrap: 0.04 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.65 Std BEDROC for alpha 32.2 in bootstrap: 0.04 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.67 Std BEDROC for alpha 16.1 in bootstrap: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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: 32.85 Mean EF for fraction of size 0.01 in bootstrap of best function: 33.81 Std EF for fraction of size 0.01 in bootstrap of best function: 4.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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: 32.85 Mean EF for fraction of size 0.01 in bootstrap of best function: 33.81 Std EF for fraction of size 0.01 in bootstrap of best function: 4.05 Best individual scoring functions for fraction of screened data 0.05 is OEChemgauss4. EF: 10.50 Mean EF for fraction of size 0.05 in bootstrap of best function: 10.61 Std EF for fraction of size 0.05 in bootstrap of best function: 0.98 Best individual scoring functions for fraction of screened data 0.1 is OECCG4HB. EF: 6.38 Mean EF for fraction of size 0.1 in bootstrap of best function: 6.34 Std EF for fraction of size 0.1 in bootstrap of best function: 0.48 Best individual scoring functions for Alpha=160.9 is Dock35. BEDROC is: 0.60 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.60 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.05 Best individual scoring functions for Alpha=32.2 is OEChemgauss4. BEDROC is: 0.50 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.50 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=16.1 is OEChemgauss4. 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: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 22.58 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 22.58 EF of all functions combination at a fraction of screening data of 0.05: 11.33 EF of all functions combination at a fraction of screening data of 0.1: 6.38 BEDROC of all functions combination for alpha equals to 160.9: 0.40 BEDROC of all functions combination for alpha equals to 32.2: 0.47 BEDROC of all functions combination for alpha equals to 16.1: 0.54 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 66.72 Maximum EF at a fraction of screening data of 0.05: 19.77 Maximum EF at a fraction of screening data of 0.1: 9.88 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 135.80