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 D6Hawkins D6HawkinsVDW Ranking of score D6ContinuousVDW correlated with rankings of scores: D6Hawkins D6HawkinsVDW Ranking of score D6Grid correlated with rankings of scores: D6GridVDW D6Pbsa D6PbsaVDW Ranking of score D6GridVDW correlated with rankings of scores: D6Pbsa D6PbsaVDW Ranking of score D6Hawkins correlated with rankings of scores: D6HawkinsVDW 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 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 OECSClash correlated with rankings of scores: OECCG3Clash Ranking of score OECCG3LigDesolv correlated with rankings of scores: OECCG4LigDesolv Ranking of score OECCG3LigDesolvHB correlated with rankings of scores: OECCG4LigDesolvHB Ranking of score OEChemgauss4 correlated with rankings of scores: OECCG4Steric OEPLP Ranking of score OECCG4Steric correlated with rankings of scores: OEPLP Number of rankings removed due to correlation :23 Number of rankings not correlated :58 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6ContinuousES D6GridES D6GridInt D6HawkinsVDW D6HawkinsES D6HawkinsGB D6HawkinsSA D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSSHB GCSHRot GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSLipo OECSHB OEChemgauss3 OECCG3Steric OECCG3Clash OECCG3ProDesolv OECCG3ACC OECCG3Don 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 2.685070306038048 Max 6.17566170388751 Avg 4.92710401157982 Std 0.6526157142950025 -- Generation 20 -- Min 2.9535773366418527 Max 10.740281224152191 Avg 7.088585607940449 Std 1.3290419949534806 -- Generation 30 -- Min 3.7590984284532674 Max 12.082816377171216 Avg 9.899854218362291 Std 1.5063483726050833 -- Generation 40 -- Min 4.296112489660877 Max 13.425351530190241 Avg 11.798198924731178 Std 1.7408783316595884 -- Generation 50 -- Min 6.17566170388751 Max 15.304900744416873 Avg 12.783619727047153 Std 2.2770583547928913 -- Generation 60 -- Min 3.2220843672456576 Max 16.110421836228287 Avg 13.822741935483883 Std 2.573322968899332 -- Generation 70 -- Min 6.17566170388751 Max 16.110421836228287 Avg 14.783997105045517 Std 2.526484227267604 -- Generation 80 -- Min 1.0740281224152193 Max 16.647435897435898 Avg 14.877974565756848 Std 2.899402275270594 -- Generation 90 -- Min 2.416563275434243 Max 16.9159429280397 Avg 14.81084780810585 Std 3.1946063340772333 -- Generation 100 -- Min 3.2220843672456576 Max 16.9159429280397 Avg 14.805477667493788 Std 3.460308765231651 -- Generation 110 -- Min 4.296112489660877 Max 16.9159429280397 Avg 15.24851426799006 Std 3.3815462451756413 -- Generation 120 -- Min 2.685070306038048 Max 16.9159429280397 Avg 15.06861455748551 Std 3.2914362407496194 -- Generation 130 -- Min 2.416563275434243 Max 16.9159429280397 Avg 15.232403846153835 Std 3.49984366096581 -- Generation 140 -- Min 4.027605459057072 Max 16.9159429280397 Avg 15.039078784119091 Std 3.190038681179027 -- Generation 150 -- Min 4.027605459057072 Max 17.18444995864351 Avg 15.192127791563262 Std 3.4734433132167424 -- Generation 160 -- Min 6.444168734491315 Max 17.18444995864351 Avg 15.71034636062861 Std 2.885543756990504 -- Generation 170 -- Min 3.7590984284532674 Max 17.18444995864351 Avg 15.586833126550852 Std 3.3161161811615183 -- Generation 180 -- Min 4.027605459057072 Max 17.18444995864351 Avg 15.648589743589728 Std 3.279762545643361 -- Generation 190 -- Min 3.7590984284532674 Max 17.18444995864351 Avg 15.447209470636881 Std 3.1825627619543146 -- Generation 200 -- Min 5.101633581472291 Max 17.18444995864351 Avg 15.522391439205943 Std 3.1986603681678334 -- Generation 210 -- Min 4.5646195202646815 Max 17.18444995864351 Avg 15.662015095119914 Std 3.195810112576387 -- Generation 220 -- Min 4.027605459057072 Max 17.18444995864351 Avg 15.839229735318431 Std 2.8057365900882196 -- Generation 230 -- Min 6.444168734491315 Max 17.452956989247312 Avg 16.290321546732823 Std 2.3647086590406694 -- Generation 240 -- Min 5.638647642679901 Max 17.452956989247312 Avg 15.578777915632745 Std 3.4305868829611725 -- Generation 250 -- Min 4.5646195202646815 Max 17.452956989247312 Avg 15.831174524400323 Std 3.2614310120284613 -- Generation 260 -- Min 4.027605459057072 Max 17.452956989247312 Avg 16.04598014888337 Std 2.9214552071217685 -- Generation 270 -- Min 3.490591397849462 Max 17.721464019851116 Avg 15.927837055417688 Std 3.0795029082080494 -- Generation 280 -- Min 5.9071546732837055 Max 18.258478081058726 Avg 16.37355872622 Std 2.6093523733426034 -- Generation 290 -- Min 1.6110421836228288 Max 18.258478081058726 Avg 15.584148056244823 Std 3.9334071382397764 -- Generation 300 -- Min 2.9535773366418527 Max 18.258478081058726 Avg 16.762893920595516 Std 3.5860026206066955 -- Generation 310 -- Min 1.342535153019024 Max 18.258478081058726 Avg 16.14532775020676 Std 4.176239100247334 -- Generation 320 -- Min 2.1480562448304386 Max 18.258478081058726 Avg 16.05135028949543 Std 4.361661793172159 -- Generation 330 -- Min 2.1480562448304386 Max 18.258478081058726 Avg 16.899832506203452 Std 3.5430354798570236 -- Generation 340 -- Min 2.1480562448304386 Max 18.258478081058726 Avg 16.832705748552502 Std 3.812174842690676 -- Generation 350 -- Min 4.296112489660877 Max 18.258478081058726 Avg 16.335967741935466 Std 4.006196881761161 -- Generation 360 -- Min 1.342535153019024 Max 18.258478081058726 Avg 16.301061827956975 Std 3.8435531722814784 -- Generation 370 -- Min 2.685070306038048 Max 18.258478081058726 Avg 16.174863523573183 Std 3.8556936451428294 -- Generation 380 -- Min 4.5646195202646815 Max 18.258478081058726 Avg 17.248891645988394 Std 2.99337052126405 -- Generation 390 -- Min 1.8795492142266337 Max 18.258478081058726 Avg 15.50628101736971 Std 4.865296271245018 -- Generation 400 -- Min 2.416563275434243 Max 18.258478081058726 Avg 16.580309139784923 Std 3.7328030493405633 -- Generation 410 -- Min 1.6110421836228288 Max 18.258478081058726 Avg 16.266155913978476 Std 4.223706913526564 -- Generation 420 -- Min 2.685070306038048 Max 18.258478081058726 Avg 15.739882133995025 Std 4.436590994788719 -- Generation 430 -- Min 3.2220843672456576 Max 18.258478081058726 Avg 15.882190860215037 Std 4.172045444678142 -- Generation 440 -- Min 3.2220843672456576 Max 18.258478081058726 Avg 16.840760959470618 Std 3.460529610692435 -- Generation 450 -- Min 2.1480562448304386 Max 18.258478081058726 Avg 15.79626861042182 Std 4.505649582615232 -- Generation 460 -- Min 2.1480562448304386 Max 18.258478081058726 Avg 15.914411703887492 Std 4.673851371522127 -- Generation 470 -- Min 1.342535153019024 Max 18.258478081058726 Avg 15.962742969396173 Std 4.452907999129469 -- Generation 480 -- Min 1.342535153019024 Max 18.258478081058726 Avg 15.994963813068631 Std 4.4536980387985805 -- Generation 490 -- Min 4.296112489660877 Max 18.258478081058726 Avg 16.854186311000802 Std 3.5010794298702623 -- Generation 500 -- Min 1.8795492142266337 Max 18.258478081058726 Avg 16.37892886683207 Std 4.146499747660271 -- Generation 510 -- Min 5.370140612076096 Max 18.52698511166253 Avg 16.634010545905692 Std 3.5634383295317256 -- Generation 520 -- Min 1.8795492142266337 Max 18.52698511166253 Avg 15.97348325062033 Std 4.613243821100668 -- Generation 530 -- Min 3.2220843672456576 Max 18.52698511166253 Avg 16.49975703060379 Std 4.060475320427145 -- Generation 540 -- Min 1.342535153019024 Max 18.795492142266337 Avg 16.55882857733663 Std 4.324222990905285 -- Generation 550 -- Min 1.8795492142266337 Max 18.795492142266337 Avg 16.088941273779973 Std 4.941066347988903 -- Generation 560 -- Min 1.342535153019024 Max 18.795492142266337 Avg 16.79242969396193 Std 4.59742062872308 -- Generation 570 -- Min 0.8055210918114144 Max 19.06399917287014 Avg 17.25426178660048 Std 4.12306862412658 -- Generation 580 -- Min 2.685070306038048 Max 19.06399917287014 Avg 16.63132547559966 Std 5.344412393372161 -- Generation 590 -- Min 1.8795492142266337 Max 19.06399917287014 Avg 15.94394747725392 Std 5.411703082160515 -- Generation 600 -- Min 1.342535153019024 Max 19.06399917287014 Avg 16.293006617038866 Std 5.18599347434686 -- Generation 610 -- Min 1.6110421836228288 Max 19.06399917287014 Avg 16.51855252274606 Std 5.048429174537677 -- Generation 620 -- Min 0.8055210918114144 Max 19.06399917287014 Avg 16.91594292803969 Std 4.856044482415696 -- Generation 630 -- Min 0.8055210918114144 Max 19.06399917287014 Avg 16.15338296112489 Std 5.500098958673964 -- Generation 640 -- Min 1.0740281224152193 Max 19.06399917287014 Avg 16.370873655913975 Std 4.80101608213949 -- Generation 650 -- Min 1.342535153019024 Max 19.06399917287014 Avg 16.241990281224147 Std 5.177034891127609 -- Generation 660 -- Min 1.342535153019024 Max 19.06399917287014 Avg 16.709192514474765 Std 5.016391896208591 -- Generation 670 -- Min 1.6110421836228288 Max 19.06399917287014 Avg 16.405779569892463 Std 5.053427864981531 -- Generation 680 -- Min 2.1480562448304386 Max 19.06399917287014 Avg 17.573785153019013 Std 4.076070268364971 -- Generation 690 -- Min 0.2685070306038048 Max 19.06399917287014 Avg 16.80854011579817 Std 4.787865104907278 -- Generation 700 -- Min 1.0740281224152193 Max 19.06399917287014 Avg 16.68502688172042 Std 4.919913458009045 -- Generation 710 -- Min 1.8795492142266337 Max 19.06399917287014 Avg 17.0716770057899 Std 4.586706855885548 -- Generation 720 -- Min 1.8795492142266337 Max 19.06399917287014 Avg 16.260785773366408 Std 5.189528954898931 -- Generation 730 -- Min 1.0740281224152193 Max 19.06399917287014 Avg 16.66354631927212 Std 4.913578885932395 -- Generation 740 -- Min 1.8795492142266337 Max 19.06399917287014 Avg 17.39925558312654 Std 4.0075067856141064 -- Generation 750 -- Min 2.1480562448304386 Max 19.06399917287014 Avg 17.82349669148055 Std 3.7983600931560804 -- Generation 760 -- Min 0.2685070306038048 Max 19.06399917287014 Avg 17.120008271298584 Std 4.439570303214904 -- Generation 770 -- Min 0.8055210918114144 Max 19.06399917287014 Avg 16.738728287841184 Std 4.307545744503494 -- Generation 780 -- Min 0.2685070306038048 Max 19.06399917287014 Avg 16.145327750206768 Std 5.5347180384764805 -- Generation 790 -- Min 1.8795492142266337 Max 19.06399917287014 Avg 16.601789702233237 Std 5.13614787852766 -- Generation 800 -- Min 1.8795492142266337 Max 19.06399917287014 Avg 16.666231389578154 Std 5.052251433961847 -- Generation 810 -- Min 0.8055210918114144 Max 19.06399917287014 Avg 16.46753618693134 Std 5.2724628791128145 -- Generation 820 -- Min 0.5370140612076096 Max 19.06399917287014 Avg 16.891777295285348 Std 4.53341262260832 -- Generation 830 -- Min 1.0740281224152193 Max 19.60101323407775 Avg 15.51970636889991 Std 5.725058524188848 -- Generation 840 -- Min 0.8055210918114144 Max 19.60101323407775 Avg 16.526607733664182 Std 5.010426807529062 -- Generation 850 -- Min 0.8055210918114144 Max 19.60101323407775 Avg 17.36434966914806 Std 4.826417422830569 -- Generation 860 -- Min 0.8055210918114144 Max 19.60101323407775 Avg 17.254261786600498 Std 5.384971257142327 -- Generation 870 -- Min 1.0740281224152193 Max 19.60101323407775 Avg 15.764047766749385 Std 5.991293227205713 -- Generation 880 -- Min 2.1480562448304386 Max 19.60101323407775 Avg 17.026030810587265 Std 5.163313401857445 -- Generation 890 -- Min 2.416563275434243 Max 19.60101323407775 Avg 16.346708023159636 Std 5.302491089654496 -- Generation 900 -- Min 0.8055210918114144 Max 19.60101323407775 Avg 17.160284325889165 Std 4.679130047490672 -- Generation 910 -- Min 2.416563275434243 Max 19.60101323407775 Avg 17.36971980976014 Std 4.407393029962831 -- Generation 920 -- Min 2.1480562448304386 Max 19.60101323407775 Avg 16.2661559139785 Std 5.8695882550072715 -- Generation 930 -- Min 0.2685070306038048 Max 19.60101323407775 Avg 17.6919282464847 Std 4.521915893294081 -- Generation 940 -- Min 0.5370140612076096 Max 19.60101323407775 Avg 17.17370967741936 Std 5.087045511244072 -- Generation 950 -- Min 2.1480562448304386 Max 19.60101323407775 Avg 17.444901778329204 Std 4.6182358463391395 -- Generation 960 -- Min 1.8795492142266337 Max 19.60101323407775 Avg 17.07704714640199 Std 5.154635703107677 -- Generation 970 -- Min 2.9535773366418527 Max 19.60101323407775 Avg 17.83960711331679 Std 4.413053344138584 -- Generation 980 -- Min 0.8055210918114144 Max 19.60101323407775 Avg 16.77094913151365 Std 5.1545545799668275 -- Generation 990 -- Min 1.0740281224152193 Max 19.60101323407775 Avg 17.474437551695623 Std 4.419968277148851 -- Generation 1000 -- Min 0.8055210918114144 Max 19.60101323407775 Avg 16.400409429280398 Std 5.579092814047607 -- End of (successful) evolution -- Fitness of the best solution is: 19.6010 Score components in the best solution: #####Begin##### Dock35 D6HawkinsSA D6PbsaPB D6SASAPercOtherExpo D6SASAOther GASPNoSimplex GPLPDEClash OECSLipo OECCG3Clash #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 19.60 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 19.60 EF of the best solution in a fraction of screening data of 0.05: 7.85 EF of the best solution in a fraction of screening data of 0.1: 5.40 BEDROC of the best solution for alpha equals to 160.9: 0.41 BEDROC of the best solution for alpha equals to 32.2: 0.38 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: 19.60 Std EF for fraction of size 0.01 in bootstrap: 1.76 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 19.60 Std EF for fraction of size 0.01 in bootstrap: 1.76 Mean EF for fraction of size 0.05 in bootstrap: 7.82 Std EF for fraction of size 0.05 in bootstrap: 0.50 Mean EF for fraction of size 0.1 in bootstrap: 5.39 Std EF for fraction of size 0.1 in bootstrap: 0.25 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.41 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.38 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.44 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 GASPNoSimplex. EF is: 6.44 Mean EF for fraction of size 0.01 in bootstrap of best function: 6.38 Std EF for fraction of size 0.01 in bootstrap of best function: 1.20 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 GASPNoSimplex. EF: 6.44 Mean EF for fraction of size 0.01 in bootstrap of best function: 6.38 Std EF for fraction of size 0.01 in bootstrap of best function: 1.20 Best individual scoring functions for fraction of screened data 0.05 is Dock35. EF: 5.21 Mean EF for fraction of size 0.05 in bootstrap of best function: 5.23 Std EF for fraction of size 0.05 in bootstrap of best function: 0.45 Best individual scoring functions for fraction of screened data 0.1 is Dock35. EF: 4.27 Mean EF for fraction of size 0.1 in bootstrap of best function: 4.25 Std EF for fraction of size 0.1 in bootstrap of best function: 0.25 Best individual scoring functions for Alpha=160.9 is GASPNoSimplex. BEDROC is: 0.14 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.14 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=32.2 is GASPNoSimplex. BEDROC is: 0.20 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.20 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is Dock35. BEDROC is: 0.30 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.30 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.02 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 3.76 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 3.76 EF of all functions combination at a fraction of screening data of 0.05: 1.24 EF of all functions combination at a fraction of screening data of 0.1: 1.29 BEDROC of all functions combination for alpha equals to 160.9: 0.07 BEDROC of all functions combination for alpha equals to 32.2: 0.07 BEDROC of all functions combination for alpha equals to 16.1: 0.10 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 48.87 Maximum EF at a fraction of screening data of 0.05: 19.95 Maximum EF at a fraction of screening data of 0.1: 9.97 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 428.92