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 D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6ContinuousVDW correlated with rankings of scores: D6GridVDW D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES Ranking of score D6Grid correlated with rankings of scores: D6GridVDW D6Pbsa D6PbsaVDW Ranking of score D6GridVDW 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 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 GGoldscore correlated with rankings of scores: GGSNoSimplex Ranking of score GPlp correlated with rankings of scores: GPLPNoSimplex 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 OECCG4Clash OECCG4ProDesolv OEPLP OEPLPNonPolar OEShapegauss Ranking of score OECCG4Steric correlated with rankings of scores: OECCG4Clash OECCG4ProDesolv OEPLP OEPLPNonPolar OEShapegauss Ranking of score OECCG4Clash correlated with rankings of scores: OECCG4ProDesolv OEPLP OEShapegauss Ranking of score OECCG4ProDesolv correlated with rankings of scores: OEPLP OEPLPNonPolar Ranking of score OEPLP correlated with rankings of scores: OEPLPNonPolar OEShapegauss Ranking of score OEPLPNonPolar correlated with rankings of scores: OEShapegauss Number of rankings removed due to correlation :24 Number of rankings not correlated :57 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSLipo GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSHB OEChemgauss3 OECCG3Steric OECCG3Clash OECCG3ProDesolv OECCG3ACC OECCG3Don OECCG4LigDesolv OECCG4LigDesolvHB OECCG4HB OEPLPHB OEPLPSulphur OEShapegauss --Start of GA evolution-- GA will evolv for 1000 generations Evaluated 100 individuals -- Generation 10 -- Min 0.2620554169835394 Max 0.5509552716628969 Avg 0.45069090517683674 Std 0.05907809291298875 -- Generation 20 -- Min 0.3257622542716739 Max 0.6149154023195795 Avg 0.5587071658835002 Std 0.05142317744093405 -- Generation 30 -- Min 0.4447544433727294 Max 0.6470487365417342 Avg 0.6184257500819466 Std 0.02763763652488527 -- Generation 40 -- Min 0.43734479477457905 Max 0.6570764486901455 Avg 0.6332202348225133 Std 0.038323740984469376 -- Generation 50 -- Min 0.2338329516351274 Max 0.6570764486901455 Avg 0.6243866641987764 Std 0.06961588402781027 -- Generation 60 -- Min 0.10541350913277801 Max 0.6577268471154503 Avg 0.6328494157341497 Std 0.07386178043248931 -- Generation 70 -- Min 0.4383140380997263 Max 0.6594484062541115 Avg 0.6457762866723423 Std 0.03334074388397623 -- Generation 80 -- Min 0.08721519599982115 Max 0.6598371052674686 Avg 0.6314079368974865 Std 0.07979700490535135 -- Generation 90 -- Min 0.1999968929490199 Max 0.6598371052674686 Avg 0.6341628736401136 Std 0.07597262482692169 -- Generation 100 -- Min 0.3825486167289457 Max 0.664558727149458 Avg 0.6411682232015482 Std 0.054401671029145886 -- Generation 110 -- Min 0.285001740343236 Max 0.6679641793770936 Avg 0.6444227109130323 Std 0.061851639838106404 -- Generation 120 -- Min 0.4455371575938172 Max 0.6683948883865966 Avg 0.6487561985256058 Std 0.05034277845533527 -- Generation 130 -- Min 0.42363886584990207 Max 0.6683948883865966 Avg 0.6526443127130247 Std 0.04324932978498694 -- Generation 140 -- Min 0.3921378051045438 Max 0.6683948883865966 Avg 0.6495840087586856 Std 0.05110190197220253 -- Generation 150 -- Min 0.31813155936879395 Max 0.6683948883865966 Avg 0.6397518965307775 Std 0.06435959912680665 -- Generation 160 -- Min 0.21738530356321029 Max 0.6683948883865966 Avg 0.6447478976150844 Std 0.06960709063355218 -- Generation 170 -- Min 0.38800162854431347 Max 0.6683948883865966 Avg 0.6531454643056351 Std 0.04597530947975104 -- Generation 180 -- Min 0.19987847591068764 Max 0.6683948883865966 Avg 0.6300734085230395 Std 0.08485872785912511 -- Generation 190 -- Min 0.2314514678710693 Max 0.6683948883865966 Avg 0.6359458520432905 Std 0.08116095732547977 -- Generation 200 -- Min 0.33312310770545994 Max 0.6683948883865966 Avg 0.6445037413190907 Std 0.050943326394168875 -- Generation 210 -- Min 0.11789690718024842 Max 0.6683948883865966 Avg 0.6436990164817372 Std 0.07360441139296563 -- Generation 220 -- Min 0.23462804830802916 Max 0.6683948883865966 Avg 0.6277348899986991 Std 0.08932569350066791 -- Generation 230 -- Min 0.07848820875444171 Max 0.6683948883865966 Avg 0.6382340028935595 Std 0.0888509235754579 -- Generation 240 -- Min 0.2751048220328722 Max 0.6683948883865966 Avg 0.6446922218328716 Std 0.0698481313708858 -- Generation 250 -- Min 0.27199304211709335 Max 0.6683948883865966 Avg 0.6374110176403633 Std 0.0785582365974365 -- Generation 260 -- Min 0.19877440368534643 Max 0.6683948883865966 Avg 0.6315333686185203 Std 0.08225881469041628 -- Generation 270 -- Min 0.22815752548984444 Max 0.6683948883865966 Avg 0.6360128151074081 Std 0.08027805618078822 -- Generation 280 -- Min 0.2815475046060838 Max 0.6683948883865966 Avg 0.6429765577165846 Std 0.0595434072202291 -- Generation 290 -- Min 0.08937898967944885 Max 0.6683948883865966 Avg 0.6393961617668701 Std 0.07730583597052317 -- Generation 300 -- Min 0.12000110114459431 Max 0.6683948883865966 Avg 0.6405139178553013 Std 0.08231625795192712 -- Generation 310 -- Min 0.24754347606376875 Max 0.6683948883865966 Avg 0.6525906448227058 Std 0.052632736311824725 -- Generation 320 -- Min 0.3445565337942634 Max 0.6683948883865966 Avg 0.6399975358791246 Std 0.06643736572586723 -- Generation 330 -- Min 0.20023320092006586 Max 0.6683948883865966 Avg 0.6335948759834067 Std 0.08687841372413067 -- Generation 340 -- Min 0.46661336452757934 Max 0.6683948883865966 Avg 0.649223884380257 Std 0.04353843191134833 -- Generation 350 -- Min 0.3925035464965277 Max 0.6683948883865966 Avg 0.6449371962044728 Std 0.05487035989298105 -- Generation 360 -- Min 0.2712056219164467 Max 0.6683948883865966 Avg 0.6379880654556055 Std 0.07526879579704242 -- Generation 370 -- Min 0.37351196441134527 Max 0.6683948883865966 Avg 0.6449442561743143 Std 0.055146610476407704 -- Generation 380 -- Min 0.16992522051606276 Max 0.6683948883865966 Avg 0.6407680328377694 Std 0.08491959369196966 -- Generation 390 -- Min 0.1571615373730949 Max 0.6683948883865966 Avg 0.6496965995570803 Std 0.06320308101775322 -- Generation 400 -- Min 0.18616476634772608 Max 0.6683948883865966 Avg 0.6374651657999372 Std 0.0828479765391219 -- Generation 410 -- Min 0.29225783721884363 Max 0.6683948883865966 Avg 0.6370130844395993 Std 0.07835251557023941 -- Generation 420 -- Min 0.42024653428686204 Max 0.6683948883865966 Avg 0.6503491863104722 Std 0.043183591250225264 -- Generation 430 -- Min 0.27810327760326886 Max 0.6683948883865966 Avg 0.646359178375181 Std 0.05783791630588783 -- Generation 440 -- Min 0.22481359256538452 Max 0.6683948883865966 Avg 0.6324806763419974 Std 0.08387639089456961 -- Generation 450 -- Min 0.4370531050951774 Max 0.6683948883865966 Avg 0.6527164907706786 Std 0.04174861582212349 -- Generation 460 -- Min 0.06976103234528161 Max 0.6683948883865966 Avg 0.6395060510317692 Std 0.0845400444836847 -- Generation 470 -- Min 0.281961732145608 Max 0.6683948883865966 Avg 0.6461358156501044 Std 0.061105807395506015 -- Generation 480 -- Min 0.1985362794317882 Max 0.6683948883865966 Avg 0.646546204000108 Std 0.06731990546487533 -- Generation 490 -- Min 0.18998319212807413 Max 0.6683948883865966 Avg 0.6328865449094198 Std 0.07264557527815727 -- Generation 500 -- Min 0.46913166665285055 Max 0.6683948883865966 Avg 0.6505087219344595 Std 0.03899677937910067 -- Generation 510 -- Min 0.1278752908905733 Max 0.6683948883865966 Avg 0.6494360117064306 Std 0.06176667530631728 -- Generation 520 -- Min 0.10717266607689013 Max 0.6683948883865966 Avg 0.6358975831711343 Std 0.07993830419291817 -- Generation 530 -- Min 0.3041900999863774 Max 0.6683948883865966 Avg 0.6418724889759879 Std 0.06320409214619938 -- Generation 540 -- Min 0.30076996342235435 Max 0.6683948883865966 Avg 0.6415211424593841 Std 0.06299248696990428 -- Generation 550 -- Min 0.26501974025287395 Max 0.6683948883865966 Avg 0.6438221684000482 Std 0.07039482288757279 -- Generation 560 -- Min 0.16991829997680305 Max 0.6683948883865966 Avg 0.638772638307604 Std 0.07855343357440026 -- Generation 570 -- Min 0.3961638934065046 Max 0.6683948883865966 Avg 0.6455213996455609 Std 0.04403498721724769 -- Generation 580 -- Min 0.3268346425768476 Max 0.6683948883865966 Avg 0.6426333993297565 Std 0.06418171453593242 -- Generation 590 -- Min 0.17500803578943608 Max 0.6683948883865966 Avg 0.6424245534387609 Std 0.06615968779836316 -- Generation 600 -- Min 0.15395728041305964 Max 0.6683948883865966 Avg 0.6478909491023459 Std 0.07290059601940188 -- Generation 610 -- Min 0.23712138227798932 Max 0.6683948883865966 Avg 0.6286635945409661 Std 0.08501452809120777 -- Generation 620 -- Min 0.12504605844185898 Max 0.6683948883865966 Avg 0.635875740660513 Std 0.08668532707920613 -- Generation 630 -- Min 0.2703373923155194 Max 0.6683948883865966 Avg 0.6422285427715295 Std 0.06315038718337623 -- Generation 640 -- Min 0.4644807869740294 Max 0.6683948883865966 Avg 0.6544070740818552 Std 0.03760957108692469 -- Generation 650 -- Min 0.3198872318789366 Max 0.6683948883865966 Avg 0.6568603547169742 Std 0.0409534586298023 -- Generation 660 -- Min 0.3273507440306789 Max 0.6683948883865966 Avg 0.644388989154331 Std 0.060365795805772664 -- Generation 670 -- Min 0.34268563235791566 Max 0.6683948883865966 Avg 0.6384431899195718 Std 0.07182131115382076 -- Generation 680 -- Min 0.23184405109002693 Max 0.6683948883865966 Avg 0.6422297909269957 Std 0.0732943996865422 -- Generation 690 -- Min 0.15585998805309856 Max 0.6683948883865966 Avg 0.6323791613899779 Std 0.09989087095080813 -- Generation 700 -- Min 0.09793527729178954 Max 0.6683948883865966 Avg 0.6387247038764998 Std 0.08218752092697189 -- Generation 710 -- Min 0.21630947641734086 Max 0.6683948883865966 Avg 0.6423994293167158 Std 0.07211388832657387 -- Generation 720 -- Min 0.2284222480109006 Max 0.6683948883865966 Avg 0.6444744568983539 Std 0.066568412946008 -- Generation 730 -- Min 0.12132164146876825 Max 0.6683948883865966 Avg 0.6377324087475561 Std 0.08820274439623021 -- Generation 740 -- Min 0.23695349236899535 Max 0.6683948883865966 Avg 0.6430972789268536 Std 0.06444324252192526 -- Generation 750 -- Min 0.21713588514292395 Max 0.6683948883865966 Avg 0.641467571282047 Std 0.06408464445711654 -- Generation 760 -- Min 0.1396655180522665 Max 0.6683948883865966 Avg 0.6277634711892575 Std 0.09024559825271741 -- Generation 770 -- Min 0.41057668782545287 Max 0.6683948883865966 Avg 0.6558964698690811 Std 0.041664997162520645 -- Generation 780 -- Min 0.1273092573818094 Max 0.6683948883865966 Avg 0.6432083267130202 Std 0.07321850845616484 -- Generation 790 -- Min 0.15075333300554758 Max 0.6683948883865966 Avg 0.6519067488386464 Std 0.06204026109955166 -- Generation 800 -- Min 0.36509169972663635 Max 0.6683948883865966 Avg 0.6441065825503318 Std 0.05346401560918816 -- Generation 810 -- Min 0.31441937988306223 Max 0.6683948883865966 Avg 0.6419332724884014 Std 0.06443180037807973 -- Generation 820 -- Min 0.10170920714197397 Max 0.6683948883865966 Avg 0.6399912239894757 Std 0.08799284873725297 -- Generation 830 -- Min 0.41234790817220685 Max 0.6683948883865966 Avg 0.6532164011552536 Std 0.04436961884938605 -- Generation 840 -- Min 0.28675624190329296 Max 0.6683948883865966 Avg 0.6446562978183422 Std 0.058095147472616494 -- Generation 850 -- Min 0.2831261524192004 Max 0.6683948883865966 Avg 0.6432119487917146 Std 0.062005019025040346 -- Generation 860 -- Min 0.4360115264977311 Max 0.6683948883865966 Avg 0.6529508782011948 Std 0.04133124023476322 -- Generation 870 -- Min 0.22706586700277606 Max 0.6683948883865966 Avg 0.641627541367016 Std 0.07646991966022025 -- Generation 880 -- Min 0.18453722909699807 Max 0.6683948883865966 Avg 0.6465740718545981 Std 0.062013528493244874 -- Generation 890 -- Min 0.4304999346709819 Max 0.6683948883865966 Avg 0.6433100239597143 Std 0.05466883060235317 -- Generation 900 -- Min 0.39404039437105876 Max 0.6683948883865966 Avg 0.6399452104363343 Std 0.06511161387441361 -- Generation 910 -- Min 0.0790229769180469 Max 0.6683948883865966 Avg 0.6388693263092005 Std 0.08814769253685939 -- Generation 920 -- Min 0.4174077334333084 Max 0.6683948883865966 Avg 0.653722875141128 Std 0.04521007895776809 -- Generation 930 -- Min 0.3046587566529236 Max 0.6683948883865966 Avg 0.6515951262131646 Std 0.05021936646620598 -- Generation 940 -- Min 0.31248154834589487 Max 0.6683948883865966 Avg 0.6376328866625504 Std 0.06794684871913684 -- Generation 950 -- Min 0.12264936015185189 Max 0.6683948883865966 Avg 0.6366740376591681 Std 0.07010318085701281 -- Generation 960 -- Min 0.08973999949997663 Max 0.6683948883865966 Avg 0.6447072327546287 Std 0.07825964368665664 -- Generation 970 -- Min 0.1513780210619722 Max 0.6683948883865966 Avg 0.6373175846370582 Std 0.08531409642387223 -- Generation 980 -- Min 0.11394137991666711 Max 0.6683948883865966 Avg 0.6268494564884072 Std 0.09983858213908582 -- Generation 990 -- Min 0.07541209871876055 Max 0.6683948883865966 Avg 0.6270635166346441 Std 0.10746023229469036 -- Generation 1000 -- Min 0.0703038993904752 Max 0.6683948883865966 Avg 0.6267344197833248 Std 0.1024676132290291 -- End of (successful) evolution -- Fitness of the best solution is: 0.6684 Score components in the best solution: #####Begin##### D6SASAPercOtherExpo D6SASAComOther GASPNoSimplex GASPS GCSDG GCSSLipo GPLPSCHO OECSLipo OECCG3Steric OEPLPHB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.67 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 41.47 EF of the best solution in a fraction of screening data of 0.05: 11.92 EF of the best solution in a fraction of screening data of 0.1: 7.04 BEDROC of the best solution for alpha equals to 160.9: 0.67 BEDROC of the best solution for alpha equals to 32.2: 0.58 BEDROC of the best solution for alpha equals to 16.1: 0.62 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.67 Std BEDROC for alpha 160.9 in bootstrap: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 40.58 Std EF for fraction of size 0.01 in bootstrap: 2.93 Mean EF for fraction of size 0.05 in bootstrap: 11.92 Std EF for fraction of size 0.05 in bootstrap: 0.71 Mean EF for fraction of size 0.1 in bootstrap: 7.03 Std EF for fraction of size 0.1 in bootstrap: 0.35 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.67 Std BEDROC for alpha 160.9 in bootstrap: 0.04 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.58 Std BEDROC for alpha 32.2 in bootstrap: 0.03 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.62 Std BEDROC for alpha 16.1 in bootstrap: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Best performing scoring function or component. Performance anlyses include bootstrap cross-validation results: Best individual scoring functions for Alpha=160.9 is GASPS. BEDROC is: 0.61 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.61 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 GASPS. EF: 34.86 Mean EF for fraction of size 0.01 in bootstrap of best function: 35.13 Std EF for fraction of size 0.01 in bootstrap of best function: 3.47 Best individual scoring functions for fraction of screened data 0.05 is GASPS. EF: 10.48 Mean EF for fraction of size 0.05 in bootstrap of best function: 10.51 Std EF for fraction of size 0.05 in bootstrap of best function: 0.74 Best individual scoring functions for fraction of screened data 0.1 is GASPS. EF: 7.10 Mean EF for fraction of size 0.1 in bootstrap of best function: 7.11 Std EF for fraction of size 0.1 in bootstrap of best function: 0.34 Best individual scoring functions for Alpha=160.9 is GASPS. BEDROC is: 0.61 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.61 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=32.2 is GASPS. BEDROC is: 0.52 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.52 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.03 Best individual scoring functions for Alpha=16.1 is GASPS. BEDROC is: 0.58 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.58 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: BEDROC of all functions combination for alpha equals to 160.9: 0.13 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 7.81 EF of all functions combination at a fraction of screening data of 0.05: 4.82 EF of all functions combination at a fraction of screening data of 0.1: 4.15 BEDROC of all functions combination for alpha equals to 160.9: 0.13 BEDROC of all functions combination for alpha equals to 32.2: 0.19 BEDROC of all functions combination for alpha equals to 16.1: 0.28 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 68.51 Maximum EF at a fraction of screening data of 0.05: 19.87 Maximum EF at a fraction of screening data of 0.1: 9.93 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 215.84