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 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 :21 Number of rankings not correlated :60 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 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 20.332846003898634 Max 48.05945419103314 Avg 37.48637426900585 Std 5.280719986447701 -- Generation 20 -- Min 29.57504873294347 Max 49.9078947368421 Avg 44.71377680311895 Std 3.694061144270079 -- Generation 30 -- Min 33.2719298245614 Max 49.9078947368421 Avg 47.94854775828461 Std 2.7518804126019365 -- Generation 40 -- Min 35.12037037037037 Max 49.9078947368421 Avg 48.410657894736886 Std 2.570528912060804 -- Generation 50 -- Min 25.878167641325533 Max 49.9078947368421 Avg 48.595501949317786 Std 3.074140577022546 -- Generation 60 -- Min 33.2719298245614 Max 49.9078947368421 Avg 48.983674463937675 Std 2.359930909107595 -- Generation 70 -- Min 38.817251461988306 Max 49.9078947368421 Avg 49.057612085770025 Std 1.8376883182274937 -- Generation 80 -- Min 38.817251461988306 Max 49.9078947368421 Avg 49.13154970760236 Std 2.142596957359432 -- Generation 90 -- Min 40.66569200779727 Max 49.9078947368421 Avg 48.965190058479564 Std 1.9821454653609991 -- Generation 100 -- Min 36.968810916179336 Max 49.9078947368421 Avg 48.89125243664722 Std 2.3435864429559183 -- Generation 110 -- Min 36.968810916179336 Max 49.9078947368421 Avg 49.29790935672519 Std 1.8860435188874496 -- Generation 120 -- Min 40.66569200779727 Max 49.9078947368421 Avg 48.83579922027295 Std 2.126590480712123 -- Generation 130 -- Min 38.817251461988306 Max 51.756335282651065 Avg 49.260940545809 Std 1.780173965842104 -- Generation 140 -- Min 36.968810916179336 Max 51.756335282651065 Avg 48.669439571150136 Std 2.704730273367097 -- Generation 150 -- Min 33.2719298245614 Max 51.756335282651065 Avg 49.593659844054585 Std 2.8998138278373933 -- Generation 160 -- Min 27.726608187134502 Max 51.756335282651065 Avg 50.3884892787524 Std 3.74846242252784 -- Generation 170 -- Min 36.968810916179336 Max 51.756335282651065 Avg 50.3700048732943 Std 2.996241731909338 -- Generation 180 -- Min 33.2719298245614 Max 53.60477582846004 Avg 50.869083820662745 Std 3.96859797761518 -- Generation 190 -- Min 33.2719298245614 Max 53.60477582846004 Avg 51.68239766081872 Std 3.9204373811263227 -- Generation 200 -- Min 31.423489278752434 Max 53.60477582846004 Avg 51.86724171539964 Std 3.6486924128506475 -- Generation 210 -- Min 29.57504873294347 Max 53.60477582846004 Avg 51.68239766081872 Std 4.812481610198903 -- Generation 220 -- Min 35.12037037037037 Max 53.60477582846004 Avg 51.46058479532166 Std 4.457157072098906 -- Generation 230 -- Min 31.423489278752434 Max 55.453216374269005 Avg 51.737850877192976 Std 3.7745771483773947 -- Generation 240 -- Min 33.2719298245614 Max 55.453216374269005 Avg 53.19811890838203 Std 4.244013052613443 -- Generation 250 -- Min 36.968810916179336 Max 55.453216374269005 Avg 54.140823586744546 Std 3.539124113896321 -- Generation 260 -- Min 46.21101364522417 Max 55.453216374269005 Avg 54.73232456140341 Std 1.9890285330977315 -- Generation 270 -- Min 24.02972709551657 Max 55.453216374269005 Avg 53.19811890838199 Std 4.760084340077256 -- Generation 280 -- Min 29.57504873294347 Max 55.453216374269005 Avg 53.58629142300187 Std 4.129062031406496 -- Generation 290 -- Min 31.423489278752434 Max 55.453216374269005 Avg 53.73416666666658 Std 3.726843045817345 -- Generation 300 -- Min 25.878167641325533 Max 55.453216374269005 Avg 53.845073099415124 Std 4.155128247133972 -- Generation 310 -- Min 29.57504873294347 Max 55.453216374269005 Avg 53.789619883040835 Std 4.307302776803728 -- Generation 320 -- Min 31.423489278752434 Max 55.453216374269005 Avg 53.5123538011695 Std 4.50029794631712 -- Generation 330 -- Min 33.2719298245614 Max 55.453216374269005 Avg 53.937495126705564 Std 3.625771611668416 -- Generation 340 -- Min 40.66569200779727 Max 55.453216374269005 Avg 53.93749512670556 Std 3.3413343080533786 -- Generation 350 -- Min 29.57504873294347 Max 57.30165692007797 Avg 53.45690058479525 Std 4.540396119141668 -- Generation 360 -- Min 33.2719298245614 Max 59.15009746588694 Avg 55.638060428849855 Std 5.224910744367969 -- Generation 370 -- Min 38.817251461988306 Max 59.15009746588694 Avg 56.89499999999996 Std 4.77441852194562 -- Generation 380 -- Min 40.66569200779727 Max 59.15009746588694 Avg 56.06320175438594 Std 5.028675625449018 -- Generation 390 -- Min 35.12037037037037 Max 59.15009746588694 Avg 56.45137426900582 Std 5.747550437623232 -- Generation 400 -- Min 33.2719298245614 Max 59.15009746588694 Avg 56.765609161793336 Std 5.217024921785567 -- Generation 410 -- Min 31.423489278752434 Max 59.15009746588694 Avg 56.6731871345029 Std 5.255685666972542 -- Generation 420 -- Min 25.878167641325533 Max 59.15009746588694 Avg 56.67318713450289 Std 5.834868365150559 -- Generation 430 -- Min 27.726608187134502 Max 59.15009746588694 Avg 56.39592105263155 Std 6.39515017571122 -- Generation 440 -- Min 36.968810916179336 Max 59.15009746588694 Avg 57.190750487329396 Std 4.237890095022497 -- Generation 450 -- Min 35.12037037037037 Max 59.15009746588694 Avg 56.987422027290386 Std 5.136237234633349 -- Generation 460 -- Min 29.57504873294347 Max 59.15009746588694 Avg 55.78593567251457 Std 6.453043345939136 -- Generation 470 -- Min 24.02972709551657 Max 59.15009746588694 Avg 56.95045321637424 Std 5.053347075795015 -- Generation 480 -- Min 40.66569200779727 Max 59.15009746588694 Avg 57.11681286549701 Std 4.576523781979912 -- Generation 490 -- Min 38.817251461988306 Max 59.15009746588694 Avg 56.11865497076018 Std 4.78114074178794 -- Generation 500 -- Min 25.878167641325533 Max 59.15009746588694 Avg 55.85987329434693 Std 6.774376989369412 -- Generation 510 -- Min 25.878167641325533 Max 59.15009746588694 Avg 56.56228070175436 Std 6.197101964114271 -- Generation 520 -- Min 29.57504873294347 Max 59.15009746588694 Avg 56.414405458089625 Std 5.554433125268196 -- Generation 530 -- Min 35.12037037037037 Max 59.15009746588694 Avg 56.17410818713448 Std 5.027588388297203 -- Generation 540 -- Min 22.1812865497076 Max 59.15009746588694 Avg 56.32198343079917 Std 6.641305661407793 -- Generation 550 -- Min 33.2719298245614 Max 59.15009746588694 Avg 56.913484405458036 Std 4.927368377373181 -- Generation 560 -- Min 38.817251461988306 Max 59.15009746588694 Avg 57.35711013645219 Std 4.338562059940723 -- Generation 570 -- Min 31.423489278752434 Max 59.15009746588694 Avg 56.87651559454187 Std 5.29864437628352 -- Generation 580 -- Min 33.2719298245614 Max 59.15009746588694 Avg 56.89499999999995 Std 5.139728457921887 -- Generation 590 -- Min 24.02972709551657 Max 59.15009746588694 Avg 55.970779727095476 Std 5.851591743693029 -- Generation 600 -- Min 35.12037037037037 Max 59.15009746588694 Avg 56.83954678362572 Std 5.3596807820114725 -- Generation 610 -- Min 31.423489278752434 Max 59.15009746588694 Avg 56.45137426900582 Std 5.747550437623232 -- Generation 620 -- Min 42.51413255360624 Max 59.15009746588694 Avg 57.20923489278749 Std 4.0697187320642945 -- Generation 630 -- Min 36.968810916179336 Max 59.15009746588694 Avg 56.617733918128636 Std 5.086772702571299 -- Generation 640 -- Min 36.968810916179336 Max 60.998538011695906 Avg 56.32198343079919 Std 5.379279580396477 -- Generation 650 -- Min 36.968810916179336 Max 60.998538011695906 Avg 58.7249561403509 Std 5.148197286300548 -- Generation 660 -- Min 35.12037037037037 Max 60.998538011695906 Avg 58.35526803118908 Std 5.4096816097991685 -- Generation 670 -- Min 36.968810916179336 Max 60.998538011695906 Avg 57.32014132553608 Std 6.303670100538243 -- Generation 680 -- Min 35.12037037037037 Max 60.998538011695906 Avg 58.355268031189105 Std 5.137567504201755 -- Generation 690 -- Min 38.817251461988306 Max 60.998538011695906 Avg 57.96709551656921 Std 5.597571194029174 -- Generation 700 -- Min 38.817251461988306 Max 60.998538011695906 Avg 58.46617446393764 Std 5.355088901013338 -- Generation 710 -- Min 31.423489278752434 Max 60.998538011695906 Avg 57.763767056530234 Std 6.121520494176095 -- Generation 720 -- Min 35.12037037037037 Max 60.998538011695906 Avg 58.74344054580897 Std 5.186053525018672 -- Generation 730 -- Min 22.1812865497076 Max 60.998538011695906 Avg 56.636218323586746 Std 7.663876142813114 -- Generation 740 -- Min 33.2719298245614 Max 60.998538011695906 Avg 57.634376218323595 Std 6.166038600761958 -- Generation 750 -- Min 35.12037037037037 Max 60.998538011695906 Avg 57.15378167641328 Std 5.802337019082529 -- Generation 760 -- Min 25.878167641325533 Max 60.998538011695906 Avg 57.708313840155945 Std 6.271527508304601 -- Generation 770 -- Min 29.57504873294347 Max 60.998538011695906 Avg 58.44769005847954 Std 5.060677796761736 -- Generation 780 -- Min 42.51413255360624 Max 60.998538011695906 Avg 58.946769005847976 Std 4.979789399054652 -- Generation 790 -- Min 35.12037037037037 Max 60.998538011695906 Avg 58.7064717348928 Std 4.669791558276144 -- Generation 800 -- Min 38.817251461988306 Max 60.998538011695906 Avg 57.65286062378169 Std 5.450204607089283 -- Generation 810 -- Min 40.66569200779727 Max 60.998538011695906 Avg 58.96525341130606 Std 4.679877670773495 -- Generation 820 -- Min 42.51413255360624 Max 60.998538011695906 Avg 57.74528265107213 Std 5.558368602247202 -- Generation 830 -- Min 38.817251461988306 Max 60.998538011695906 Avg 58.07800194931774 Std 5.546430590869509 -- Generation 840 -- Min 33.2719298245614 Max 60.998538011695906 Avg 57.967095516569216 Std 5.819036456858958 -- Generation 850 -- Min 40.66569200779727 Max 60.998538011695906 Avg 58.92828460038988 Std 4.552420494324532 -- Generation 860 -- Min 24.02972709551657 Max 60.998538011695906 Avg 58.20739278752437 Std 5.652088706597668 -- Generation 870 -- Min 31.423489278752434 Max 60.998538011695906 Avg 58.28133040935676 Std 5.436143913226606 -- Generation 880 -- Min 35.12037037037037 Max 60.998538011695906 Avg 58.37375243664718 Std 5.793497467805867 -- Generation 890 -- Min 36.968810916179336 Max 60.998538011695906 Avg 58.42920565302145 Std 5.28599057076523 -- Generation 900 -- Min 40.66569200779727 Max 60.998538011695906 Avg 58.22587719298247 Std 5.548401516384749 -- Generation 910 -- Min 38.817251461988306 Max 60.998538011695906 Avg 58.94676900584796 Std 4.373388456292316 -- Generation 920 -- Min 40.66569200779727 Max 60.998538011695906 Avg 57.4680165692008 Std 5.345126292733912 -- Generation 930 -- Min 36.968810916179336 Max 60.998538011695906 Avg 57.893157894736866 Std 5.779917232686688 -- Generation 940 -- Min 38.817251461988306 Max 60.998538011695906 Avg 57.8192202729045 Std 5.667693694527333 -- Generation 950 -- Min 35.12037037037037 Max 60.998538011695906 Avg 58.15193957115011 Std 5.894294042437286 -- Generation 960 -- Min 31.423489278752434 Max 60.998538011695906 Avg 58.66950292397662 Std 5.987463868196664 -- Generation 970 -- Min 24.02972709551657 Max 60.998538011695906 Avg 58.1889083820663 Std 6.0037622095800325 -- Generation 980 -- Min 29.57504873294347 Max 60.998538011695906 Avg 58.521627680311894 Std 5.509593250969419 -- Generation 990 -- Min 27.726608187134502 Max 60.998538011695906 Avg 58.392236842105255 Std 5.804780250996905 -- Generation 1000 -- Min 36.968810916179336 Max 60.998538011695906 Avg 59.039191033138415 Std 4.578912208669636 -- End of (successful) evolution -- Fitness of the best solution is: 60.9985 Score components in the best solution: #####Begin##### Dock35 D6GridES D6HawkinsES D6Pbsa D6PbsaSA D6SASAPhobic D6SASAPercPhilicExpo D6SASAComOther GASPS GGSSHBExt GPLPSHB GPLPDETors OEChemScore OECSRB OECSLipo OECSHB OECCG3ACC OECCG4HB OEPLPHB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 61.00 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 61.00 EF of the best solution in a fraction of screening data of 0.05: 14.42 EF of the best solution in a fraction of screening data of 0.1: 7.39 BEDROC of the best solution for alpha equals to 160.9: 0.81 BEDROC of the best solution for alpha equals to 32.2: 0.72 BEDROC of the best solution for alpha equals to 16.1: 0.73 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 58.32 Std EF for fraction of size 0.01 in bootstrap: 4.15 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 58.32 Std EF for fraction of size 0.01 in bootstrap: 4.15 Mean EF for fraction of size 0.05 in bootstrap: 14.35 Std EF for fraction of size 0.05 in bootstrap: 1.21 Mean EF for fraction of size 0.1 in bootstrap: 7.35 Std EF for fraction of size 0.1 in bootstrap: 0.59 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.81 Std BEDROC for alpha 160.9 in bootstrap: 0.04 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.72 Std BEDROC for alpha 32.2 in bootstrap: 0.05 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.73 Std BEDROC for alpha 16.1 in bootstrap: 0.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 OECSHB. EF is: 35.12 Mean EF for fraction of size 0.01 in bootstrap of best function: 33.20 Std EF for fraction of size 0.01 in bootstrap of best function: 5.63 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 OECSHB. EF: 35.12 Mean EF for fraction of size 0.01 in bootstrap of best function: 33.20 Std EF for fraction of size 0.01 in bootstrap of best function: 5.63 Best individual scoring functions for fraction of screened data 0.05 is OEChemScore. EF: 10.35 Mean EF for fraction of size 0.05 in bootstrap of best function: 10.37 Std EF for fraction of size 0.05 in bootstrap of best function: 1.37 Best individual scoring functions for fraction of screened data 0.1 is OEPLPHB. EF: 6.65 Mean EF for fraction of size 0.1 in bootstrap of best function: 6.75 Std EF for fraction of size 0.1 in bootstrap of best function: 0.63 Best individual scoring functions for Alpha=160.9 is OECSHB. BEDROC is: 0.49 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.49 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.07 Best individual scoring functions for Alpha=32.2 is OECSHB. BEDROC is: 0.46 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.46 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.06 Best individual scoring functions for Alpha=16.1 is OEChemScore. BEDROC is: 0.52 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.52 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 16.64 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 16.64 EF of all functions combination at a fraction of screening data of 0.05: 7.39 EF of all functions combination at a fraction of screening data of 0.1: 4.81 BEDROC of all functions combination for alpha equals to 160.9: 0.24 BEDROC of all functions combination for alpha equals to 32.2: 0.32 BEDROC of all functions combination for alpha equals to 16.1: 0.39 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 70.24 Maximum EF at a fraction of screening data of 0.05: 19.59 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: 67.52