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 D6SASAComLigTot correlated with rankings of scores: D6SASAComPhobic 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 GChemscore GCSNoSimplex GCSDeClash GPlp GPLPNoSimplex GPLPSPLP Ranking of score GASPNoSimplex correlated with rankings of scores: GChemscore GCSNoSimplex GCSDeClash GPlp GPLPNoSimplex GPLPSPLP Ranking of score GASPASP correlated with rankings of scores: GASPS Ranking of score GASPDEClash correlated with rankings of scores: OECSClash Ranking of score GASPDeInt correlated with rankings of scores: GCSDeInt Ranking of score GChemscore correlated with rankings of scores: GCSNoSimplex GPlp GPLPNoSimplex Ranking of score GCSNoSimplex correlated with rankings of scores: GPlp GPLPNoSimplex Ranking of score GCSDG correlated with rankings of scores: GCSSLipo Ranking of score GCSDeClash correlated with rankings of scores: GPLPSPLP Ranking of score GGoldscore correlated with rankings of scores: GGSNoSimplex Ranking of score GPlp correlated with rankings of scores: GPLPNoSimplex GPLPSPLP Ranking of score GPLPNoSimplex correlated with rankings of scores: GPLPSPLP Ranking of score OECSClash correlated with rankings of scores: OECCG3Clash OECCG4Clash 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 :32 Number of rankings not correlated :49 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPS GCSSHB GCSSLipo GCSHRot GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB 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 7.675330597355221 Max 26.863657090743278 Avg 19.59128134974923 Std 3.663865106713954 -- Generation 20 -- Min 21.10715914272686 Max 28.78248974008208 Avg 26.17287733698132 Std 2.0758896138310106 -- Generation 30 -- Min 11.512995896032832 Max 30.701322389420884 Avg 27.304988600091196 Std 2.725215272730976 -- Generation 40 -- Min 19.188326493388054 Max 32.62015503875969 Avg 29.281386228910186 Std 2.5974502675036013 -- Generation 50 -- Min 19.188326493388054 Max 32.62015503875969 Avg 29.799471044231662 Std 3.015132758515503 -- Generation 60 -- Min 15.350661194710442 Max 32.62015503875969 Avg 31.1234655722754 Std 3.112770043884207 -- Generation 70 -- Min 17.26949384404925 Max 32.62015503875969 Avg 30.969958960328302 Std 3.2678796034102033 -- Generation 80 -- Min 19.188326493388054 Max 32.62015503875969 Avg 31.449667122663005 Std 2.7526388370366623 -- Generation 90 -- Min 19.188326493388054 Max 32.62015503875969 Avg 30.9699589603283 Std 3.334796448169664 -- Generation 100 -- Min 19.188326493388054 Max 32.62015503875969 Avg 31.257783857729112 Std 3.000934027398203 -- Generation 110 -- Min 23.025991792065664 Max 32.62015503875969 Avg 31.526420428636566 Std 2.208825596849572 -- Generation 120 -- Min 15.350661194710442 Max 32.62015503875969 Avg 31.334537163702677 Std 3.1768707005027657 -- Generation 130 -- Min 17.26949384404925 Max 32.62015503875969 Avg 31.276972184222505 Std 3.0520901694589195 -- Generation 140 -- Min 11.512995896032832 Max 34.5389876880985 Avg 30.91239398084814 Std 3.9872492912913637 -- Generation 150 -- Min 11.512995896032832 Max 32.62015503875969 Avg 30.950770633834917 Std 3.938564691274306 -- Generation 160 -- Min 17.26949384404925 Max 34.5389876880985 Avg 32.524213406292766 Std 3.1689798599705234 -- Generation 170 -- Min 11.512995896032832 Max 34.5389876880985 Avg 32.23638850889198 Std 4.159930054699135 -- Generation 180 -- Min 15.350661194710442 Max 34.5389876880985 Avg 32.850414956680396 Std 3.5926778761126217 -- Generation 190 -- Min 17.26949384404925 Max 34.5389876880985 Avg 33.38768809849526 Std 3.070132238941565 -- Generation 200 -- Min 11.512995896032832 Max 34.5389876880985 Avg 32.351518467852294 Std 4.195359856600818 -- Generation 210 -- Min 7.675330597355221 Max 34.5389876880985 Avg 32.850414956680396 Std 4.126873308694824 -- Generation 220 -- Min 13.431828545371639 Max 34.5389876880985 Avg 32.94635658914734 Std 3.8189590605076633 -- Generation 230 -- Min 19.188326493388054 Max 34.5389876880985 Avg 33.080674874601044 Std 3.1191508569559137 -- Generation 240 -- Min 17.26949384404925 Max 34.5389876880985 Avg 32.73528499772006 Std 3.5879605166636246 -- Generation 250 -- Min 13.431828545371639 Max 34.5389876880985 Avg 32.96554491564072 Std 3.6546584528957013 -- Generation 260 -- Min 7.675330597355221 Max 34.5389876880985 Avg 31.660738714090336 Std 5.369303837947418 -- Generation 270 -- Min 13.431828545371639 Max 34.5389876880985 Avg 32.524213406292795 Std 4.207234759806888 -- Generation 280 -- Min 17.26949384404925 Max 34.5389876880985 Avg 32.620155038759734 Std 4.115437544948553 -- Generation 290 -- Min 19.188326493388054 Max 34.5389876880985 Avg 33.34931144550848 Std 2.919905995998696 -- Generation 300 -- Min 11.512995896032832 Max 34.5389876880985 Avg 33.29174646602832 Std 3.55243247201326 -- Generation 310 -- Min 21.10715914272686 Max 34.5389876880985 Avg 33.02310989512088 Std 3.4570420919807034 -- Generation 320 -- Min 21.10715914272686 Max 34.5389876880985 Avg 32.96554491564072 Std 3.260660752448357 -- Generation 330 -- Min 19.188326493388054 Max 34.5389876880985 Avg 32.75447332421346 Std 3.5821578674617283 -- Generation 340 -- Min 7.675330597355221 Max 34.5389876880985 Avg 32.98473324213412 Std 4.094763696800379 -- Generation 350 -- Min 7.675330597355221 Max 34.5389876880985 Avg 33.368499772001876 Std 3.865340611058007 -- Generation 360 -- Min 15.350661194710442 Max 34.5389876880985 Avg 33.157428180574605 Std 3.368412204195546 -- Generation 370 -- Min 7.675330597355221 Max 34.5389876880985 Avg 32.524213406292795 Std 4.370349350323301 -- Generation 380 -- Min 17.26949384404925 Max 34.5389876880985 Avg 32.96554491564071 Std 3.5316947646479844 -- Generation 390 -- Min 9.594163246694027 Max 34.5389876880985 Avg 32.37070679434568 Std 3.957217276925333 -- Generation 400 -- Min 19.188326493388054 Max 34.5389876880985 Avg 33.023109895120875 Std 3.304573010178506 -- Generation 410 -- Min 13.431828545371639 Max 34.5389876880985 Avg 32.92716826265394 Std 3.844566890362513 -- Generation 420 -- Min 15.350661194710442 Max 34.5389876880985 Avg 33.23418148654815 Std 2.9835225383023127 -- Generation 430 -- Min 7.675330597355221 Max 34.5389876880985 Avg 33.02310989512088 Std 4.15368547266273 -- Generation 440 -- Min 17.26949384404925 Max 34.5389876880985 Avg 32.79284997720023 Std 3.7708357120413436 -- Generation 450 -- Min 13.431828545371639 Max 34.5389876880985 Avg 32.90797993616056 Std 3.8794126919014 -- Generation 460 -- Min 11.512995896032832 Max 34.5389876880985 Avg 32.38989512083907 Std 4.117941831946618 -- Generation 470 -- Min 19.188326493388054 Max 34.5389876880985 Avg 33.08067487460105 Std 3.379761039938482 -- Generation 480 -- Min 9.594163246694027 Max 34.5389876880985 Avg 32.73528499772007 Std 4.122767232532642 -- Generation 490 -- Min 17.26949384404925 Max 34.5389876880985 Avg 32.81203830369361 Std 3.635668887954764 -- Generation 500 -- Min 23.025991792065664 Max 34.5389876880985 Avg 33.0039215686275 Std 3.033940810302318 -- Generation 510 -- Min 15.350661194710442 Max 34.5389876880985 Avg 33.4836297309622 Std 3.157339857882429 -- Generation 520 -- Min 21.10715914272686 Max 34.5389876880985 Avg 32.58177838577296 Std 3.5065846362672435 -- Generation 530 -- Min 15.350661194710442 Max 34.5389876880985 Avg 32.71609667122667 Std 4.082877303814076 -- Generation 540 -- Min 15.350661194710442 Max 34.5389876880985 Avg 32.94635658914733 Std 3.6914969097143397 -- Generation 550 -- Min 23.025991792065664 Max 34.5389876880985 Avg 33.6371363429093 Std 2.3098632947814854 -- Generation 560 -- Min 21.10715914272686 Max 34.5389876880985 Avg 33.0039215686275 Std 3.5692350478974895 -- Generation 570 -- Min 7.675330597355221 Max 34.5389876880985 Avg 32.63934336525312 Std 4.225746996513258 -- Generation 580 -- Min 19.188326493388054 Max 34.5389876880985 Avg 33.27255813953492 Std 2.8746649215959095 -- Generation 590 -- Min 21.10715914272686 Max 34.5389876880985 Avg 32.92716826265395 Std 3.3535134691468804 -- Generation 600 -- Min 5.756497948016416 Max 34.5389876880985 Avg 32.27476516187873 Std 4.470344744248086 -- Generation 610 -- Min 19.188326493388054 Max 34.5389876880985 Avg 33.445253077975416 Std 2.784027142738654 -- Generation 620 -- Min 17.26949384404925 Max 34.5389876880985 Avg 32.75447332421344 Std 4.081795006248303 -- Generation 630 -- Min 9.594163246694027 Max 34.5389876880985 Avg 32.620155038759734 Std 4.024977321568271 -- Generation 640 -- Min 9.594163246694027 Max 34.5389876880985 Avg 32.5050250797994 Std 4.920748964998756 -- Generation 650 -- Min 17.26949384404925 Max 34.5389876880985 Avg 33.21499316005477 Std 3.2754759967550005 -- Generation 660 -- Min 15.350661194710442 Max 34.5389876880985 Avg 32.48583675330601 Std 4.027309303330674 -- Generation 670 -- Min 13.431828545371639 Max 34.5389876880985 Avg 31.622362061103548 Std 4.970332177248767 -- Generation 680 -- Min 13.431828545371639 Max 34.5389876880985 Avg 32.6777200182399 Std 4.560649858571303 -- Generation 690 -- Min 9.594163246694027 Max 34.5389876880985 Avg 32.56259005927957 Std 4.225398459737466 -- Generation 700 -- Min 13.431828545371639 Max 34.5389876880985 Avg 32.71609667122667 Std 4.145522367695542 -- Generation 710 -- Min 11.512995896032832 Max 34.5389876880985 Avg 32.86960328317379 Std 4.148008491551783 -- Generation 720 -- Min 1.9188326493388053 Max 34.5389876880985 Avg 32.73528499772006 Std 4.611749709990903 -- Generation 730 -- Min 17.26949384404925 Max 34.5389876880985 Avg 33.00392156862748 Std 3.5381525833364926 -- Generation 740 -- Min 9.594163246694027 Max 34.5389876880985 Avg 31.83343365253081 Std 5.283553696685076 -- Generation 750 -- Min 15.350661194710442 Max 34.5389876880985 Avg 33.13823985408121 Std 4.060088468703219 -- Generation 760 -- Min 17.26949384404925 Max 34.5389876880985 Avg 32.831226630187 Std 3.9408076630663715 -- Generation 770 -- Min 15.350661194710442 Max 34.5389876880985 Avg 32.42827177382585 Std 4.074978957015342 -- Generation 780 -- Min 19.188326493388054 Max 34.5389876880985 Avg 32.69690834473329 Std 4.005904968882036 -- Generation 790 -- Min 15.350661194710442 Max 34.5389876880985 Avg 32.677720018239896 Std 3.973929749164894 -- Generation 800 -- Min 17.26949384404925 Max 34.5389876880985 Avg 32.696908344733295 Std 4.220734013542465 -- Generation 810 -- Min 9.594163246694027 Max 34.5389876880985 Avg 31.833433652530815 Std 4.755415511358731 -- Generation 820 -- Min 11.512995896032832 Max 34.5389876880985 Avg 32.27476516187873 Std 4.663829234200904 -- Generation 830 -- Min 13.431828545371639 Max 34.5389876880985 Avg 32.600966712266356 Std 4.46304964915189 -- Generation 840 -- Min 17.26949384404925 Max 34.5389876880985 Avg 33.3301231190151 Std 3.2068625199700813 -- Generation 850 -- Min 9.594163246694027 Max 34.5389876880985 Avg 32.044505243958085 Std 4.91835400277625 -- Generation 860 -- Min 0.0 Max 34.5389876880985 Avg 31.35372549019612 Std 5.628561234763847 -- Generation 870 -- Min 5.756497948016416 Max 34.5389876880985 Avg 31.123465572275467 Std 6.677868444719206 -- Generation 880 -- Min 15.350661194710442 Max 34.5389876880985 Avg 32.6777200182399 Std 4.608834709644826 -- Generation 890 -- Min 21.10715914272686 Max 34.5389876880985 Avg 33.1574281805746 Std 3.401046295119188 -- Generation 900 -- Min 7.675330597355221 Max 34.5389876880985 Avg 32.140446876425024 Std 4.803792843049508 -- Generation 910 -- Min 15.350661194710442 Max 34.5389876880985 Avg 32.42827177382585 Std 4.471332993346926 -- Generation 920 -- Min 3.8376652986776105 Max 34.5389876880985 Avg 33.061486548107666 Std 4.087203628138297 -- Generation 930 -- Min 15.350661194710442 Max 34.5389876880985 Avg 32.81203830369362 Std 3.927752474958573 -- Generation 940 -- Min 21.10715914272686 Max 34.5389876880985 Avg 33.099863201094436 Std 3.3165844214040834 -- Generation 950 -- Min 15.350661194710442 Max 34.5389876880985 Avg 32.58177838577296 Std 4.015635852131126 -- Generation 960 -- Min 7.675330597355221 Max 34.5389876880985 Avg 33.061486548107666 Std 3.9868799048766994 -- Generation 970 -- Min 21.10715914272686 Max 34.5389876880985 Avg 33.157428180574605 Std 3.083057153101294 -- Generation 980 -- Min 19.188326493388054 Max 34.5389876880985 Avg 33.38768809849526 Std 3.176233199420087 -- Generation 990 -- Min 19.188326493388054 Max 34.5389876880985 Avg 32.79284997720023 Std 3.9333261163426747 -- Generation 1000 -- Min 9.594163246694027 Max 34.5389876880985 Avg 32.08288189694487 Std 5.255500127603373 -- End of (successful) evolution -- Fitness of the best solution is: 34.5390 Score components in the best solution: #####Begin##### Dock35 D6HawkinsES D6PbsaPB D6PbsaSA D6SASAComPhobic D6SASAPhobic D6SASAComPhilic D6SASAPercOtherExpo D6SASAComOther GASPS GCSSLipo GCSHRot GGSSHBExt GPLPSCHO GPLPDETors OECSLipo OECCG4ProDesolv OECCG4LigDesolvHB OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 34.54 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 34.54 EF of the best solution in a fraction of screening data of 0.05: 8.21 EF of the best solution in a fraction of screening data of 0.1: 4.70 BEDROC of the best solution for alpha equals to 160.9: 0.45 BEDROC of the best solution for alpha equals to 32.2: 0.40 BEDROC of the best solution for alpha equals to 16.1: 0.44 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 34.13 Std EF for fraction of size 0.01 in bootstrap: 6.01 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 34.13 Std EF for fraction of size 0.01 in bootstrap: 6.01 Mean EF for fraction of size 0.05 in bootstrap: 8.12 Std EF for fraction of size 0.05 in bootstrap: 1.34 Mean EF for fraction of size 0.1 in bootstrap: 4.71 Std EF for fraction of size 0.1 in bootstrap: 0.69 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.45 Std BEDROC for alpha 160.9 in bootstrap: 0.07 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.41 Std BEDROC for alpha 32.2 in bootstrap: 0.06 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.44 Std BEDROC for alpha 16.1 in bootstrap: 0.06 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 OECCG4Steric. EF is: 15.35 Mean EF for fraction of size 0.01 in bootstrap of best function: 15.57 Std EF for fraction of size 0.01 in bootstrap of best function: 5.09 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 OECCG4Steric. EF: 15.35 Mean EF for fraction of size 0.01 in bootstrap of best function: 15.57 Std EF for fraction of size 0.01 in bootstrap of best function: 5.09 Best individual scoring functions for fraction of screened data 0.05 is OECCG4Steric. EF: 5.47 Mean EF for fraction of size 0.05 in bootstrap of best function: 5.55 Std EF for fraction of size 0.05 in bootstrap of best function: 1.27 Best individual scoring functions for fraction of screened data 0.1 is GASPS. EF: 3.33 Mean EF for fraction of size 0.1 in bootstrap of best function: 3.36 Std EF for fraction of size 0.1 in bootstrap of best function: 0.66 Best individual scoring functions for Alpha=160.9 is OEChemgauss4. BEDROC is: 0.25 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.26 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.08 Best individual scoring functions for Alpha=32.2 is OECCG4Steric. BEDROC is: 0.23 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.24 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.06 Best individual scoring functions for Alpha=16.1 is OECCG4Steric. BEDROC is: 0.26 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.27 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.06 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 9.59 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 9.59 EF of all functions combination at a fraction of screening data of 0.05: 3.13 EF of all functions combination at a fraction of screening data of 0.1: 2.35 BEDROC of all functions combination for alpha equals to 160.9: 0.12 BEDROC of all functions combination for alpha equals to 32.2: 0.15 BEDROC of all functions combination for alpha equals to 16.1: 0.18 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 82.51 Maximum EF at a fraction of screening data of 0.05: 19.55 Maximum EF at a fraction of screening data of 0.1: 9.80 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 71.77