Total number of scores: 87 Number of scores not constant:85 The following scores will be removed because being constant: GGSSHBInt 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 D6SASA correlated with rankings of scores: D6SASAPercPhobicExpo 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 GCSSHB correlated with rankings of scores: GPLPSHB Ranking of score GCSSMetal correlated with rankings of scores: GPLPSMetal OECSMetal 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 GPLPSMetal correlated with rankings of scores: OECSMetal Ranking of score OEChemgauss3 correlated with rankings of scores: OECCG3Steric 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 :64 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6Grid D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSMetal OECSHB OECCG3Steric OECCG3Clash OECCG3ProDesolv OECCG3ACC OECCG3Don OECCG3Metal 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 5.231441701817425 Max 9.281590116127688 Avg 7.831974496172474 Std 0.6754865477995721 -- Generation 20 -- Min 8.100296828620527 Max 11.30666432328282 Avg 9.838485523095345 Std 0.7586524294489028 -- Generation 30 -- Min 8.269053012550122 Max 12.656713794719575 Avg 11.244224535228868 Std 0.9080447071334194 -- Generation 40 -- Min 8.100296828620527 Max 12.994226162578762 Avg 12.185884041556012 Std 0.9915901415021995 -- Generation 50 -- Min 7.594028276831745 Max 13.500494714367546 Avg 12.406954642503779 Std 1.076733223387086 -- Generation 60 -- Min 7.087759725042962 Max 13.500494714367546 Avg 12.246636267770661 Std 1.216743789001472 -- Generation 70 -- Min 7.256515908972557 Max 13.838007082226735 Avg 12.61621231057647 Std 1.3365063608449925 -- Generation 80 -- Min 6.24397880539499 Max 13.838007082226735 Avg 13.125855986043842 Std 1.293729416718395 -- Generation 90 -- Min 6.24397880539499 Max 13.838007082226735 Avg 12.980725667864393 Std 1.5833755235892002 -- Generation 100 -- Min 7.087759725042962 Max 13.838007082226735 Avg 13.022914713846788 Std 1.5651724398136966 -- Generation 110 -- Min 8.269053012550122 Max 13.838007082226735 Avg 13.15623209915117 Std 1.348343956692508 -- Generation 120 -- Min 7.762784460761339 Max 13.838007082226735 Avg 13.1866082122585 Std 1.2971237453240234 -- Generation 130 -- Min 5.737710253606207 Max 13.838007082226735 Avg 12.877784395667334 Std 1.6494473208941973 -- Generation 140 -- Min 6.9190035411133675 Max 13.838007082226735 Avg 12.948661992917769 Std 1.576738254517977 -- Generation 150 -- Min 8.269053012550122 Max 13.838007082226735 Avg 13.483619095974586 Std 1.023029996301327 -- Generation 160 -- Min 8.100296828620527 Max 13.838007082226735 Avg 13.235547505598076 Std 1.2474849321929762 -- Generation 170 -- Min 8.775321564338904 Max 13.838007082226735 Avg 13.15623209915117 Std 1.3498216313629203 -- Generation 180 -- Min 7.087759725042962 Max 13.838007082226735 Avg 13.027977399364676 Std 1.5077021629711793 -- Generation 190 -- Min 6.750247357183773 Max 13.838007082226735 Avg 13.06847888350778 Std 1.5354624314662915 -- Generation 200 -- Min 7.087759725042962 Max 13.838007082226735 Avg 13.260860933187523 Std 1.252025318402018 -- Generation 210 -- Min 4.5564169660990474 Max 13.838007082226735 Avg 13.103917682132995 Std 1.6176624853320543 -- Generation 220 -- Min 9.112833932198095 Max 13.838007082226735 Avg 13.318238035723578 Std 1.146469451336189 -- Generation 230 -- Min 6.750247357183773 Max 13.838007082226735 Avg 12.990851038900164 Std 1.5403991996943092 -- Generation 240 -- Min 8.269053012550122 Max 13.838007082226735 Avg 13.237235067437375 Std 1.1861819229414434 -- Generation 250 -- Min 7.087759725042962 Max 13.838007082226735 Avg 13.07354156902567 Std 1.5597773577599152 -- Generation 260 -- Min 3.037611310732698 Max 13.838007082226735 Avg 13.063416197989895 Std 1.748902821208049 -- Generation 270 -- Min 4.5564169660990474 Max 13.838007082226735 Avg 13.142731604436804 Std 1.5120930763310834 -- Generation 280 -- Min 7.256515908972557 Max 13.838007082226735 Avg 13.179857964901311 Std 1.2822138831896217 -- Generation 290 -- Min 6.412734989324584 Max 13.838007082226735 Avg 13.1427316044368 Std 1.582043997036314 -- Generation 300 -- Min 8.100296828620527 Max 13.838007082226735 Avg 13.098854996615108 Std 1.471139716220852 -- Generation 310 -- Min 8.269053012550122 Max 13.838007082226735 Avg 13.250735562151744 Std 1.3654617529613573 -- Generation 320 -- Min 6.075222621465396 Max 14.175519450085924 Avg 13.149481851793986 Std 1.5975213034862026 -- Generation 330 -- Min 2.531342758943915 Max 14.175519450085924 Avg 13.338488777795135 Std 1.8847761636519773 -- Generation 340 -- Min 4.893929333958236 Max 14.344275634015517 Avg 13.672626021975729 Std 1.514295042420039 -- Generation 350 -- Min 10.12537103577566 Max 14.681788001874708 Avg 13.910572241316448 Std 1.0334866238401155 -- Generation 360 -- Min 8.437809196479717 Max 14.681788001874708 Avg 13.664188212779248 Std 1.6440447086760646 -- Generation 370 -- Min 4.893929333958236 Max 15.356812737593083 Avg 13.816068778315897 Std 1.8608619751174476 -- Generation 380 -- Min 7.087759725042962 Max 15.356812737593083 Avg 14.264960227568613 Std 1.6708490030288647 -- Generation 390 -- Min 8.269053012550122 Max 15.356812737593083 Avg 14.646349203249496 Std 1.5465461579457387 -- Generation 400 -- Min 8.269053012550122 Max 15.356812737593083 Avg 14.35440100505129 Std 1.8458285718717047 -- Generation 410 -- Min 7.4252720929021505 Max 15.356812737593083 Avg 14.14851846065719 Std 1.9707254385085946 -- Generation 420 -- Min 7.087759725042962 Max 15.356812737593083 Avg 14.57040892048118 Std 1.6552254828183337 -- Generation 430 -- Min 6.24397880539499 Max 15.356812737593083 Avg 14.637911394053013 Std 1.6901957554045521 -- Generation 440 -- Min 6.24397880539499 Max 15.863081289381869 Avg 14.452279591730457 Std 1.767276122930404 -- Generation 450 -- Min 6.412734989324584 Max 15.863081289381869 Avg 14.47084277196271 Std 1.991805583175531 -- Generation 460 -- Min 6.58149117325418 Max 15.863081289381869 Avg 15.005799875019523 Std 2.0889916236225345 -- Generation 470 -- Min 7.762784460761339 Max 15.863081289381869 Avg 14.710476553142733 Std 1.9732289025366827 -- Generation 480 -- Min 7.762784460761339 Max 15.863081289381869 Avg 14.70372630578555 Std 2.002255675493039 -- Generation 490 -- Min 7.762784460761339 Max 15.863081289381869 Avg 14.899483479143873 Std 1.7991807411192748 -- Generation 500 -- Min 7.256515908972557 Max 15.863081289381869 Avg 14.924796906733313 Std 2.0003581014888145 -- Generation 510 -- Min 6.24397880539499 Max 15.863081289381869 Avg 15.090177966984317 Std 1.7147123109540612 -- Generation 520 -- Min 8.437809196479717 Max 15.863081289381869 Avg 14.843793938447112 Std 1.8981762782693576 -- Generation 530 -- Min 5.06268551788783 Max 15.863081289381869 Avg 15.000737189501631 Std 1.9960218625810378 -- Generation 540 -- Min 6.58149117325418 Max 15.863081289381869 Avg 15.088490405145025 Std 1.6425959253297548 -- Generation 550 -- Min 4.387660782169452 Max 15.863081289381869 Avg 14.615973090142155 Std 2.363899494942416 -- Generation 560 -- Min 8.100296828620527 Max 15.863081289381869 Avg 14.705413867624843 Std 2.0713774987619464 -- Generation 570 -- Min 9.112833932198095 Max 15.863081289381869 Avg 14.823543196375558 Std 1.9240750945439715 -- Generation 580 -- Min 7.9315406446909344 Max 15.863081289381869 Avg 14.786416835911048 Std 2.0585183401117217 -- Generation 590 -- Min 7.594028276831745 Max 15.863081289381869 Avg 14.754353160964424 Std 2.167614553953232 -- Generation 600 -- Min 7.087759725042962 Max 15.863081289381869 Avg 14.857294433161478 Std 2.0181602765943683 -- Generation 610 -- Min 8.9440777482685 Max 15.863081289381869 Avg 15.10705358537728 Std 1.6157433022294758 -- Generation 620 -- Min 6.24397880539499 Max 15.863081289381869 Avg 14.847169062125701 Std 1.9585869170426113 -- Generation 630 -- Min 7.256515908972557 Max 15.863081289381869 Avg 14.698663620267657 Std 2.1738128554525185 -- Generation 640 -- Min 6.58149117325418 Max 15.863081289381869 Avg 15.14249238400249 Std 1.7163184226820751 -- Generation 650 -- Min 6.750247357183773 Max 15.863081289381869 Avg 15.100303338020092 Std 1.836650390078413 -- Generation 660 -- Min 9.619102483986877 Max 15.863081289381869 Avg 15.18636899182419 Std 1.5142038279560037 -- Generation 670 -- Min 7.762784460761339 Max 15.863081289381869 Avg 14.801604892464711 Std 2.0672866722304017 -- Generation 680 -- Min 9.281590116127688 Max 15.863081289381869 Avg 14.803292454304007 Std 1.7953437356690813 -- Generation 690 -- Min 6.58149117325418 Max 15.863081289381869 Avg 14.936609839608387 Std 1.773385019972246 -- Generation 700 -- Min 7.762784460761339 Max 15.863081289381869 Avg 14.901171040983172 Std 1.9458253945935313 -- Generation 710 -- Min 8.437809196479717 Max 15.863081289381869 Avg 14.918046659376133 Std 1.9026838778400739 -- Generation 720 -- Min 7.762784460761339 Max 15.863081289381869 Avg 14.6817880018747 Std 1.9521815723465898 -- Generation 730 -- Min 9.619102483986877 Max 15.863081289381869 Avg 15.174556058949113 Std 1.6111894474264614 -- Generation 740 -- Min 8.100296828620527 Max 15.863081289381869 Avg 14.396590051033685 Std 2.182206697077684 -- Generation 750 -- Min 8.269053012550122 Max 15.863081289381869 Avg 14.838731252929223 Std 1.9793100520334779 -- Generation 760 -- Min 6.9190035411133675 Max 15.863081289381869 Avg 15.231933161485179 Std 1.6076398232418043 -- Generation 770 -- Min 5.737710253606207 Max 15.863081289381869 Avg 14.70372630578555 Std 2.216129826934941 -- Generation 780 -- Min 5.737710253606207 Max 15.863081289381869 Avg 14.749290475446537 Std 2.0753580336158253 -- Generation 790 -- Min 6.24397880539499 Max 15.863081289381869 Avg 14.744227789928653 Std 2.026853100424995 -- Generation 800 -- Min 5.737710253606207 Max 15.863081289381869 Avg 15.069927224912767 Std 1.7865056009692601 -- Generation 810 -- Min 5.400197885747018 Max 15.863081289381869 Avg 14.594034786231315 Std 2.034821730763951 -- Generation 820 -- Min 6.750247357183773 Max 15.863081289381869 Avg 14.830293443732742 Std 2.167223655938105 -- Generation 830 -- Min 7.087759725042962 Max 15.863081289381869 Avg 14.82691832005415 Std 2.0243737478498183 -- Generation 840 -- Min 8.9440777482685 Max 15.863081289381869 Avg 14.83704369108993 Std 1.9640610004324421 -- Generation 850 -- Min 7.4252720929021505 Max 15.863081289381869 Avg 14.821855634536261 Std 1.7011853809441448 -- Generation 860 -- Min 9.112833932198095 Max 15.863081289381869 Avg 14.855606871322186 Std 1.8678580603153785 -- Generation 870 -- Min 4.387660782169452 Max 15.863081289381869 Avg 14.803292454304005 Std 2.212969532900374 -- Generation 880 -- Min 7.256515908972557 Max 15.863081289381869 Avg 14.907921288340358 Std 1.8538955584211143 -- Generation 890 -- Min 6.412734989324584 Max 15.863081289381869 Avg 14.683475563713996 Std 2.137881107256147 -- Generation 900 -- Min 8.606565380409311 Max 15.863081289381869 Avg 14.84548150028641 Std 1.9418631168721576 -- Generation 910 -- Min 7.594028276831745 Max 15.863081289381869 Avg 14.619348213820754 Std 2.1509172261353564 -- Generation 920 -- Min 9.450346300057282 Max 15.863081289381869 Avg 15.128991889288123 Std 1.6176624853319752 -- Generation 930 -- Min 8.775321564338904 Max 15.863081289381869 Avg 14.911296412018952 Std 1.795889322953824 -- Generation 940 -- Min 10.800395771494037 Max 15.863081289381869 Avg 15.339937119200115 Std 1.245941888887756 -- Generation 950 -- Min 7.256515908972557 Max 15.863081289381869 Avg 14.5147193797844 Std 2.1768232958805647 -- Generation 960 -- Min 8.9440777482685 Max 15.863081289381869 Avg 15.000737189501633 Std 1.751473759811277 -- Generation 970 -- Min 8.437809196479717 Max 15.863081289381869 Avg 14.729039733374984 Std 2.071523229353017 -- Generation 980 -- Min 5.231441701817425 Max 15.863081289381869 Avg 14.86404468051866 Std 1.967972074042639 -- Generation 990 -- Min 7.256515908972557 Max 15.863081289381869 Avg 14.771228779357386 Std 2.090323797779864 -- Generation 1000 -- Min 8.606565380409311 Max 15.863081289381869 Avg 14.916359097536834 Std 1.8987725603739047 -- End of (successful) evolution -- Fitness of the best solution is: 15.8631 Score components in the best solution: #####Begin##### Dock35 D6HawkinsES D6PbsaSA D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAPercOtherExpo D6SASAComOther GASPNoSimplex GCSNoSimplex GCSDG GPLPSCHO OEChemScore OECSClash OECSLipo OECCG3Metal OEPLPNonPolar OEPLPHB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 15.86 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 15.86 EF of the best solution in a fraction of screening data of 0.05: 5.57 EF of the best solution in a fraction of screening data of 0.1: 3.75 BEDROC of the best solution for alpha equals to 160.9: 0.21 BEDROC of the best solution for alpha equals to 32.2: 0.24 BEDROC of the best solution for alpha equals to 16.1: 0.30 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 15.53 Std EF for fraction of size 0.01 in bootstrap: 1.38 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 15.53 Std EF for fraction of size 0.01 in bootstrap: 1.38 Mean EF for fraction of size 0.05 in bootstrap: 5.57 Std EF for fraction of size 0.05 in bootstrap: 0.36 Mean EF for fraction of size 0.1 in bootstrap: 3.75 Std EF for fraction of size 0.1 in bootstrap: 0.20 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.21 Std BEDROC for alpha 160.9 in bootstrap: 0.02 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.24 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.30 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 D6PbsaSA. EF is: 7.09 Mean EF for fraction of size 0.01 in bootstrap of best function: 7.21 Std EF for fraction of size 0.01 in bootstrap of best function: 1.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 D6PbsaSA. EF: 7.09 Mean EF for fraction of size 0.01 in bootstrap of best function: 7.21 Std EF for fraction of size 0.01 in bootstrap of best function: 1.05 Best individual scoring functions for fraction of screened data 0.05 is Dock35. EF: 4.22 Mean EF for fraction of size 0.05 in bootstrap of best function: 4.24 Std EF for fraction of size 0.05 in bootstrap of best function: 0.33 Best individual scoring functions for fraction of screened data 0.1 is Dock35. EF: 3.23 Mean EF for fraction of size 0.1 in bootstrap of best function: 3.24 Std EF for fraction of size 0.1 in bootstrap of best function: 0.19 Best individual scoring functions for Alpha=160.9 is D6PbsaSA. BEDROC is: 0.10 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.10 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.01 Best individual scoring functions for Alpha=32.2 is Dock35. BEDROC is: 0.16 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.16 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.01 Best individual scoring functions for Alpha=16.1 is Dock35. BEDROC is: 0.23 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.24 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.01 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 4.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 4.05 EF of all functions combination at a fraction of screening data of 0.05: 2.97 EF of all functions combination at a fraction of screening data of 0.1: 2.55 BEDROC of all functions combination for alpha equals to 160.9: 0.05 BEDROC of all functions combination for alpha equals to 32.2: 0.11 BEDROC of all functions combination for alpha equals to 16.1: 0.17 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 87.58 Maximum EF at a fraction of screening data of 0.05: 19.96 Maximum EF at a fraction of screening data of 0.1: 9.98 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 1528.55