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 D6SASAPercPhobicExpo D6SASAComPhobic Ranking of score D6SASAComLigTot correlated with rankings of scores: D6SASAPercPhobicExpo D6SASAComPhobic 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 OECCG3Clash 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 OEChemgauss3 correlated with rankings of scores: OEChemgauss4 Ranking of score OECCG3Steric correlated with rankings of scores: OECCG4Steric 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 :27 Number of rankings not correlated :54 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA 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 OECCG3Clash OECCG3ProDesolv 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 16.687980398743306 Max 24.35543085221996 Avg 22.411506649015 Std 1.4096941220212629 -- Generation 20 -- Min 19.394139382323303 Max 26.15953684127329 Avg 24.339644924815744 Std 1.2044413279795683 -- Generation 30 -- Min 21.198245371376636 Max 26.385050089904958 Avg 25.809991305894215 Std 0.8583586454133735 -- Generation 40 -- Min 16.236953901479975 Max 27.287103084431624 Avg 25.897941472860566 Std 1.606604245541686 -- Generation 50 -- Min 20.296192376849966 Max 28.64018257622162 Avg 26.8631381770041 Std 1.5312598674225026 -- Generation 60 -- Min 20.7472188741133 Max 29.99326206801162 Avg 27.799018158825508 Std 1.4460499651214271 -- Generation 70 -- Min 13.981821415163314 Max 30.444288565274956 Avg 28.401138532672054 Std 2.6445349349177736 -- Generation 80 -- Min 16.687980398743306 Max 30.669801813906624 Avg 29.152097650615506 Std 2.6855692860518228 -- Generation 90 -- Min 18.94311288505997 Max 30.669801813906624 Avg 29.210731095259767 Std 2.8873543676179603 -- Generation 100 -- Min 17.590033393269973 Max 30.669801813906624 Avg 29.307701792171386 Std 2.794530477270993 -- Generation 110 -- Min 20.97273212274497 Max 30.669801813906624 Avg 30.08346736746432 Std 1.78853475557413 -- Generation 120 -- Min 19.394139382323303 Max 30.669801813906624 Avg 29.6076344128515 Std 2.2751805782436167 -- Generation 130 -- Min 18.266573139164972 Max 30.669801813906624 Avg 29.84667845640107 Std 2.351482561538072 -- Generation 140 -- Min 21.4237586200083 Max 30.669801813906624 Avg 29.891781106127404 Std 1.748382270192325 -- Generation 150 -- Min 20.296192376849966 Max 30.669801813906624 Avg 28.876971487284905 Std 2.6748523693980695 -- Generation 160 -- Min 19.394139382323303 Max 30.669801813906624 Avg 29.549000968207277 Std 2.5048127166901235 -- Generation 170 -- Min 12.403228674741648 Max 30.669801813906624 Avg 29.72039103716734 Std 2.6958587960607794 -- Generation 180 -- Min 20.7472188741133 Max 30.669801813906624 Avg 29.83991305894213 Std 1.9015140190079975 -- Generation 190 -- Min 17.81554664190164 Max 30.669801813906624 Avg 29.440754608864076 Std 2.652130724877668 -- Generation 200 -- Min 22.7768381117983 Max 30.669801813906624 Avg 30.189458594321206 Std 1.3136625818719516 -- Generation 210 -- Min 10.599122685688318 Max 31.12082831116995 Avg 29.312212057144016 Std 3.495525189453817 -- Generation 220 -- Min 16.011440652848307 Max 31.12082831116995 Avg 29.817361734078943 Std 2.5056500921480005 -- Generation 230 -- Min 9.24604319389832 Max 31.346341559801616 Avg 30.435268035329724 Std 2.5913268068228854 -- Generation 240 -- Min 19.168626133691635 Max 31.571854808433283 Avg 30.451053962733926 Std 2.4593261486280786 -- Generation 250 -- Min 17.590033393269973 Max 32.248394554328286 Avg 30.02257879033373 Std 3.5143409012849274 -- Generation 260 -- Min 7.667450453476656 Max 32.248394554328286 Avg 31.037388409176216 Std 3.7924671038482125 -- Generation 270 -- Min 18.266573139164972 Max 32.248394554328286 Avg 30.236816376533802 Std 3.6703526539499025 -- Generation 280 -- Min 2.255132486316663 Max 32.248394554328286 Avg 30.552534924618136 Std 4.372919955330308 -- Generation 290 -- Min 11.275662431583317 Max 32.248394554328286 Avg 30.41722697543914 Std 4.050368619625811 -- Generation 300 -- Min 15.109387658321644 Max 32.248394554328286 Avg 30.090232764923222 Std 3.8924729942070777 -- Generation 310 -- Min 15.109387658321644 Max 32.248394554328286 Avg 30.40820644549387 Std 3.804792806636285 -- Generation 320 -- Min 14.65836116105831 Max 32.248394554328286 Avg 31.019347349285667 Std 2.8504687293433184 -- Generation 330 -- Min 15.560414155584976 Max 32.248394554328286 Avg 30.94492797723724 Std 3.209043226985483 -- Generation 340 -- Min 11.275662431583317 Max 32.248394554328286 Avg 30.782558438222427 Std 3.75674208395234 -- Generation 350 -- Min 11.952202177478316 Max 32.248394554328286 Avg 30.615678634234985 Std 3.4926345725567045 -- Generation 360 -- Min 12.628741923373314 Max 32.248394554328286 Avg 30.626954296666586 Std 3.57531964592661 -- Generation 370 -- Min 13.530794917899978 Max 32.248394554328286 Avg 30.78932383568138 Std 3.2441717058402344 -- Generation 380 -- Min 12.628741923373314 Max 32.248394554328286 Avg 30.8592329427572 Std 3.671327983288969 -- Generation 390 -- Min 11.726688928846649 Max 32.248394554328286 Avg 30.489391215001266 Std 3.706246950191384 -- Generation 400 -- Min 16.687980398743306 Max 32.248394554328286 Avg 31.310259440020523 Std 2.550139074164396 -- Generation 410 -- Min 16.462467150111642 Max 32.248394554328286 Avg 29.688819182358856 Std 3.9930971914521396 -- Generation 420 -- Min 2.255132486316663 Max 32.248394554328286 Avg 30.308980616095937 Std 5.107663502885527 -- Generation 430 -- Min 18.717599636428304 Max 32.248394554328286 Avg 30.73294552352347 Std 3.1101343095791214 -- Generation 440 -- Min 10.599122685688318 Max 32.248394554328286 Avg 30.142100812108495 Std 4.467009327212159 -- Generation 450 -- Min 5.637831215791659 Max 32.248394554328286 Avg 30.766772510818203 Std 4.26646452336558 -- Generation 460 -- Min 12.85425517200498 Max 32.248394554328286 Avg 30.51419767235075 Std 3.8298358033312963 -- Generation 470 -- Min 17.364520144638306 Max 32.248394554328286 Avg 30.755496848386628 Std 3.455548861617346 -- Generation 480 -- Min 21.87478511727163 Max 32.248394554328286 Avg 31.60793692821433 Std 1.9169209806161223 -- Generation 490 -- Min 18.041059890533305 Max 32.248394554328286 Avg 30.57283111699499 Std 3.534628647540488 -- Generation 500 -- Min 16.913493647374974 Max 32.248394554328286 Avg 31.014837084313037 Std 3.1260163023264016 -- Generation 510 -- Min 8.795016696634987 Max 32.248394554328286 Avg 30.396930783062288 Std 4.137451569570452 -- Generation 520 -- Min 15.560414155584976 Max 32.248394554328286 Avg 30.89080479756563 Std 3.28135028300973 -- Generation 530 -- Min 17.364520144638306 Max 32.248394554328286 Avg 30.861488075243514 Std 3.1896176467385193 -- Generation 540 -- Min 6.08885771305499 Max 32.248394554328286 Avg 29.991006935525277 Std 4.826141061280438 -- Generation 550 -- Min 13.981821415163314 Max 32.248394554328286 Avg 31.15240016597836 Std 2.8605571126295333 -- Generation 560 -- Min 13.981821415163314 Max 32.248394554328286 Avg 30.34957300084963 Std 4.063393309912399 -- Generation 570 -- Min 5.412317967159991 Max 32.248394554328286 Avg 30.579596514453932 Std 4.30511820411451 -- Generation 580 -- Min 3.608211978106661 Max 32.248394554328286 Avg 31.026112746744626 Std 3.6602933048678605 -- Generation 590 -- Min 7.216423956213322 Max 32.248394554328286 Avg 29.91658756347684 Std 5.066095777966909 -- Generation 600 -- Min 13.530794917899978 Max 32.248394554328286 Avg 30.252602303938012 Std 4.159527529853871 -- Generation 610 -- Min 17.81554664190164 Max 32.248394554328286 Avg 30.475860420083354 Std 3.483142467954266 -- Generation 620 -- Min 20.296192376849966 Max 32.248394554328286 Avg 31.084746191388863 Std 2.836938741398716 -- Generation 630 -- Min 18.266573139164972 Max 32.248394554328286 Avg 30.502922009919168 Std 3.492707376759499 -- Generation 640 -- Min 12.628741923373314 Max 32.248394554328286 Avg 30.124059752217967 Std 4.598499925589731 -- Generation 650 -- Min 20.521705625481633 Max 32.248394554328286 Avg 30.9539485071825 Std 2.882800345599635 -- Generation 660 -- Min 13.079768420636645 Max 32.248394554328286 Avg 30.753241715900327 Std 3.580288988794584 -- Generation 670 -- Min 16.462467150111642 Max 32.248394554328286 Avg 30.394675650575955 Std 3.556763615343233 -- Generation 680 -- Min 17.13900689600664 Max 32.248394554328286 Avg 30.06993657254636 Std 3.8650655090806585 -- Generation 690 -- Min 13.530794917899978 Max 32.248394554328286 Avg 30.295449821178032 Std 4.04935648360699 -- Generation 700 -- Min 18.717599636428304 Max 32.248394554328286 Avg 30.775793040763475 Std 3.1039758559109067 -- Generation 710 -- Min 21.198245371376636 Max 32.248394554328286 Avg 31.08474619138886 Std 2.722033657502345 -- Generation 720 -- Min 15.785927404216642 Max 32.248394554328286 Avg 31.107297516252032 Std 2.87824530232059 -- Generation 730 -- Min 19.845165879586638 Max 32.248394554328286 Avg 31.102787251279388 Std 2.6213293733967835 -- Generation 740 -- Min 12.403228674741648 Max 32.248394554328286 Avg 30.193968859293786 Std 4.036736914297058 -- Generation 750 -- Min 12.17771542610998 Max 32.248394554328286 Avg 29.87599517872313 Std 4.456438511042 -- Generation 760 -- Min 9.697069691161651 Max 32.248394554328286 Avg 31.341831294828964 Std 2.934096364763669 -- Generation 770 -- Min 19.845165879586638 Max 32.248394554328286 Avg 30.890804797565632 Std 2.9610121412586743 -- Generation 780 -- Min 11.275662431583317 Max 32.248394554328286 Avg 30.322511411013828 Std 3.923725744449529 -- Generation 790 -- Min 19.845165879586638 Max 32.248394554328286 Avg 30.708139066173977 Std 2.9589632797562038 -- Generation 800 -- Min 14.432847912426643 Max 32.248394554328286 Avg 30.845702147839294 Std 3.1553454008380637 -- Generation 810 -- Min 12.628741923373314 Max 32.248394554328286 Avg 30.93590744729196 Std 2.9336456762880436 -- Generation 820 -- Min 7.441937204844988 Max 32.248394554328286 Avg 30.9268869173467 Std 3.6713695398628086 -- Generation 830 -- Min 17.81554664190164 Max 32.248394554328286 Avg 30.487136082514947 Std 3.782805103928515 -- Generation 840 -- Min 13.305281669268313 Max 32.248394554328286 Avg 30.171417534430617 Std 4.225747020589313 -- Generation 850 -- Min 18.49208638779664 Max 32.248394554328286 Avg 31.452332786658477 Std 2.419086620118873 -- Generation 860 -- Min 18.94311288505997 Max 32.248394554328286 Avg 31.14563476851942 Std 2.9149530573333537 -- Generation 870 -- Min 18.041059890533305 Max 32.248394554328286 Avg 31.15240016597836 Std 2.736995127949766 -- Generation 880 -- Min 18.041059890533305 Max 32.248394554328286 Avg 31.068960263984653 Std 2.8312207172983856 -- Generation 890 -- Min 15.560414155584976 Max 32.248394554328286 Avg 30.82315082297613 Std 3.3571765812823346 -- Generation 900 -- Min 13.530794917899978 Max 32.248394554328286 Avg 30.345062735877 Std 3.9950001384390887 -- Generation 910 -- Min 3.3826987294749946 Max 32.248394554328286 Avg 30.171417534430603 Std 4.5960789588335365 -- Generation 920 -- Min 15.560414155584976 Max 32.248394554328286 Avg 30.559300322077082 Std 3.5005431582027526 -- Generation 930 -- Min 15.109387658321644 Max 32.248394554328286 Avg 30.760007113359265 Std 3.3711025062164652 -- Generation 940 -- Min 10.148096188424983 Max 32.248394554328286 Avg 29.885015708668394 Std 4.844545290849205 -- Generation 950 -- Min 8.343990199371653 Max 32.248394554328286 Avg 30.969734434586712 Std 3.3694509463262627 -- Generation 960 -- Min 13.305281669268313 Max 32.248394554328286 Avg 30.669801813906606 Std 3.4086086947551055 -- Generation 970 -- Min 13.305281669268313 Max 32.248394554328286 Avg 30.166907269457983 Std 4.176424388544132 -- Generation 980 -- Min 13.756308166531646 Max 32.248394554328286 Avg 30.358593530794895 Std 3.9090989771661375 -- Generation 990 -- Min 18.94311288505997 Max 32.248394554328286 Avg 31.274177320239456 Std 2.4873773971962145 -- Generation 1000 -- Min 18.041059890533305 Max 32.248394554328286 Avg 30.712649331146608 Std 3.530805127606322 -- End of (successful) evolution -- Fitness of the best solution is: 32.2484 Score components in the best solution: #####Begin##### Dock35 D6GridES D6HawkinsES D6HawkinsGB D6PbsaPB D6PbsaSA D6SASAPhilic D6SASAPercOtherExpo GASPNoSimplex GCSNoSimplex GPLPSPLP OECSLipo OECCG3ProDesolv #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 32.25 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 32.25 EF of the best solution in a fraction of screening data of 0.05: 9.54 EF of the best solution in a fraction of screening data of 0.1: 5.90 BEDROC of the best solution for alpha equals to 160.9: 0.63 BEDROC of the best solution for alpha equals to 32.2: 0.49 BEDROC of the best solution for alpha equals to 16.1: 0.53 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 31.96 Std EF for fraction of size 0.01 in bootstrap: 1.83 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 31.96 Std EF for fraction of size 0.01 in bootstrap: 1.83 Mean EF for fraction of size 0.05 in bootstrap: 9.57 Std EF for fraction of size 0.05 in bootstrap: 0.45 Mean EF for fraction of size 0.1 in bootstrap: 5.91 Std EF for fraction of size 0.1 in bootstrap: 0.23 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.63 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.49 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.53 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 GPLPNoSimplex. EF is: 20.52 Mean EF for fraction of size 0.01 in bootstrap of best function: 20.31 Std EF for fraction of size 0.01 in bootstrap of best function: 1.59 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 GPLPNoSimplex. EF: 20.52 Mean EF for fraction of size 0.01 in bootstrap of best function: 20.31 Std EF for fraction of size 0.01 in bootstrap of best function: 1.59 Best individual scoring functions for fraction of screened data 0.05 is GCSNoSimplex. EF: 7.24 Mean EF for fraction of size 0.05 in bootstrap of best function: 7.20 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 GCSNoSimplex. EF: 4.57 Mean EF for fraction of size 0.1 in bootstrap of best function: 4.56 Std EF for fraction of size 0.1 in bootstrap of best function: 0.24 Best individual scoring functions for Alpha=160.9 is GPLPNoSimplex. BEDROC is: 0.46 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.46 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.03 Best individual scoring functions for Alpha=32.2 is GCSNoSimplex. BEDROC is: 0.35 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.35 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is GCSNoSimplex. BEDROC is: 0.40 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.40 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: 6.09 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 6.09 EF of all functions combination at a fraction of screening data of 0.05: 4.97 EF of all functions combination at a fraction of screening data of 0.1: 3.10 BEDROC of all functions combination for alpha equals to 160.9: 0.13 BEDROC of all functions combination for alpha equals to 32.2: 0.20 BEDROC of all functions combination for alpha equals to 16.1: 0.25 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 51.64 Maximum EF at a fraction of screening data of 0.05: 19.94 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: 570.06