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: D6Grid D6GridVDW D6HawkinsVDW D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES Ranking of score D6Grid correlated with rankings of scores: D6GridVDW D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6GridVDW correlated with rankings of scores: D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6HawkinsVDW correlated with rankings of scores: 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 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 Ranking of score GASPDeInt correlated with rankings of scores: GCSDeInt Ranking of score GChemscore correlated with rankings of scores: GCSNoSimplex 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 Number of rankings removed due to correlation :19 Number of rankings not correlated :62 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSHB 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 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 0.49596196470102316 Max 0.6620617655297987 Avg 0.6041198496088805 Std 0.030946940094160873 -- Generation 20 -- Min 0.6171491092760901 Max 0.6955923560546673 Avg 0.6700233596978167 Std 0.015991853272082437 -- Generation 30 -- Min 0.6331944044300948 Max 0.7172080798096286 Avg 0.700332314819269 Std 0.015127750099321007 -- Generation 40 -- Min 0.633215577089882 Max 0.7286769357015941 Avg 0.7161463264963261 Std 0.01595656981881417 -- Generation 50 -- Min 0.5679878804698978 Max 0.7350411410446741 Avg 0.7218358890347732 Std 0.020768150773792883 -- Generation 60 -- Min 0.5813284220772003 Max 0.7391504290255339 Avg 0.7300500301959879 Std 0.021198444079337193 -- Generation 70 -- Min 0.6582754756732287 Max 0.7402848083274559 Avg 0.7309516473853996 Std 0.018827754930086493 -- Generation 80 -- Min 0.6464100422112004 Max 0.7469960600098878 Avg 0.7332044655971963 Std 0.01956987800726415 -- Generation 90 -- Min 0.5783467338387049 Max 0.7470025345709862 Avg 0.7345361893695506 Std 0.028353563306169168 -- Generation 100 -- Min 0.5799391761313866 Max 0.7470025345709862 Avg 0.7304311315817319 Std 0.031687795125159124 -- Generation 110 -- Min 0.618069200398848 Max 0.7470025345709862 Avg 0.7395759372601769 Std 0.0204488472388206 -- Generation 120 -- Min 0.5014584904275521 Max 0.7470025345709862 Avg 0.7342082445109668 Std 0.033580413896283495 -- Generation 130 -- Min 0.5856229655590182 Max 0.7470025345709862 Avg 0.7350182989241449 Std 0.028979787364905616 -- Generation 140 -- Min 0.6128793144654653 Max 0.7470025345709862 Avg 0.7358946457872829 Std 0.029356911227150784 -- Generation 150 -- Min 0.655724248894323 Max 0.7470025345709862 Avg 0.7377904895946493 Std 0.019993198622644155 -- Generation 160 -- Min 0.5285789238186075 Max 0.7470025345709862 Avg 0.7341896792067647 Std 0.03128160514625361 -- Generation 170 -- Min 0.44046403035499243 Max 0.7470025345709862 Avg 0.7332993588758423 Std 0.036684748713798405 -- Generation 180 -- Min 0.5766462926889995 Max 0.7470025345709862 Avg 0.7362862019711603 Std 0.02886486706591218 -- Generation 190 -- Min 0.5435433908210583 Max 0.7470025345709862 Avg 0.7359249561384847 Std 0.031722895184908693 -- Generation 200 -- Min 0.6656932523261948 Max 0.7470025345709862 Avg 0.7391431477145405 Std 0.016838616568428003 -- Generation 210 -- Min 0.46165815863637855 Max 0.7470025345709862 Avg 0.7348177535587861 Std 0.03859658260251466 -- Generation 220 -- Min 0.6183448854842366 Max 0.7470025345709862 Avg 0.7387423857114404 Std 0.022373957033688538 -- Generation 230 -- Min 0.5259821162703436 Max 0.7470025345709862 Avg 0.7336187801541492 Std 0.03188517656824753 -- Generation 240 -- Min 0.5148887091807595 Max 0.7474052786776687 Avg 0.730349491351559 Std 0.03905201577597251 -- Generation 250 -- Min 0.6116475629334298 Max 0.7474052786776687 Avg 0.742155435233698 Std 0.0167512783705997 -- Generation 260 -- Min 0.5726032688742291 Max 0.7483832742366455 Avg 0.7362403646853606 Std 0.028132264416728107 -- Generation 270 -- Min 0.5834867858404693 Max 0.7483832742366455 Avg 0.7333177182750332 Std 0.03477276208196417 -- Generation 280 -- Min 0.5510322954332705 Max 0.7483832742366455 Avg 0.7375592627391101 Std 0.032937007471552746 -- Generation 290 -- Min 0.5573213367528503 Max 0.7483832742366455 Avg 0.7338330540655404 Std 0.03514018651130899 -- Generation 300 -- Min 0.5547519854174411 Max 0.7483832742366455 Avg 0.7342325265056304 Std 0.033997316344310975 -- Generation 310 -- Min 0.38816973069280203 Max 0.7483832742366455 Avg 0.7305843594901473 Std 0.04535081500956969 -- Generation 320 -- Min 0.578636776351053 Max 0.7483832742366455 Avg 0.7328451227156735 Std 0.03153705122231332 -- Generation 330 -- Min 0.552165361692514 Max 0.7483832742366455 Avg 0.7353871416573664 Std 0.033393317420238974 -- Generation 340 -- Min 0.6020067298528641 Max 0.7483832742366455 Avg 0.7331836174153753 Std 0.03198285078210509 -- Generation 350 -- Min 0.5652870200958803 Max 0.7483832742366455 Avg 0.7374595843436096 Std 0.031524977975165194 -- Generation 360 -- Min 0.6604937286434314 Max 0.7483832742366455 Avg 0.740233355997742 Std 0.01773440840996819 -- Generation 370 -- Min 0.3965703442730505 Max 0.7483832742366455 Avg 0.7330450022033671 Std 0.04652280632270079 -- Generation 380 -- Min 0.5924757449157158 Max 0.7483832742366455 Avg 0.7348798864363612 Std 0.03079228696787221 -- Generation 390 -- Min 0.4624231408655133 Max 0.7483832742366455 Avg 0.730147963892015 Std 0.043798466201992486 -- Generation 400 -- Min 0.5691532457175499 Max 0.7483832742366455 Avg 0.735324812163898 Std 0.03186810501099268 -- Generation 410 -- Min 0.46306299240861376 Max 0.7483832742366455 Avg 0.7325577720300046 Std 0.0398731133813322 -- Generation 420 -- Min 0.5775524727828896 Max 0.7483832742366455 Avg 0.7337429740033673 Std 0.03286163840295032 -- Generation 430 -- Min 0.5094025501850061 Max 0.7483832742366455 Avg 0.7337377096418096 Std 0.03684822542798097 -- Generation 440 -- Min 0.5284560635436604 Max 0.7483832742366455 Avg 0.7370035788710623 Std 0.033221838191333106 -- Generation 450 -- Min 0.4996542529112342 Max 0.7483832742366455 Avg 0.7287516683451232 Std 0.043806956878714415 -- Generation 460 -- Min 0.5684074829442047 Max 0.7483832742366455 Avg 0.7335328589102024 Std 0.031242191925832136 -- Generation 470 -- Min 0.5598368368158728 Max 0.7483832742366455 Avg 0.7349343002133394 Std 0.033726654379534246 -- Generation 480 -- Min 0.6325103327485885 Max 0.7483832742366455 Avg 0.7405037618958386 Std 0.02167020506992139 -- Generation 490 -- Min 0.42026084644274564 Max 0.7483832742366455 Avg 0.7363706943784166 Std 0.04056868579153761 -- Generation 500 -- Min 0.5133962919113534 Max 0.7483832742366455 Avg 0.7335916936937191 Std 0.03620775594685735 -- Generation 510 -- Min 0.5764719071292063 Max 0.7483832742366455 Avg 0.735016544776666 Std 0.035352653867957676 -- Generation 520 -- Min 0.6199436862140315 Max 0.7483832742366455 Avg 0.7332495141612826 Std 0.030335754259814475 -- Generation 530 -- Min 0.559416967380309 Max 0.7483832742366455 Avg 0.730210046721433 Std 0.039701247379375096 -- Generation 540 -- Min 0.60156386363963 Max 0.7483832742366455 Avg 0.7374591713029779 Std 0.029195130783388118 -- Generation 550 -- Min 0.5794546631860165 Max 0.7483832742366455 Avg 0.7329426395112203 Std 0.037064275809267855 -- Generation 560 -- Min 0.5481515371370984 Max 0.7483832742366455 Avg 0.7317949852759632 Std 0.03629126105506211 -- Generation 570 -- Min 0.6168496119866327 Max 0.7483832742366455 Avg 0.7375773686706889 Std 0.026361077759455766 -- Generation 580 -- Min 0.5285177121531404 Max 0.7483832742366455 Avg 0.7293723312168813 Std 0.040470276313193956 -- Generation 590 -- Min 0.6648750221104832 Max 0.7483832742366455 Avg 0.7431166181956205 Std 0.01580420713894759 -- Generation 600 -- Min 0.6116230796903858 Max 0.7483832742366455 Avg 0.7356499651950505 Std 0.028548207732988735 -- Generation 610 -- Min 0.6279913105734061 Max 0.7483832742366455 Avg 0.7357199273714581 Std 0.025364470270478705 -- Generation 620 -- Min 0.536549994091465 Max 0.7483832742366455 Avg 0.7299102194910568 Std 0.04258539170776904 -- Generation 630 -- Min 0.5795334815262531 Max 0.7483832742366455 Avg 0.733361709293489 Std 0.032789022043175596 -- Generation 640 -- Min 0.3956693655382523 Max 0.7496934075149849 Avg 0.7331117691252718 Std 0.04654224694283464 -- Generation 650 -- Min 0.5831491043808936 Max 0.7496934075149849 Avg 0.7313000068371973 Std 0.03556256611761291 -- Generation 660 -- Min 0.5090039075124736 Max 0.7496934075149849 Avg 0.7278637340820814 Std 0.04467576595801136 -- Generation 670 -- Min 0.5352198323393214 Max 0.7496934075149849 Avg 0.7329866705157562 Std 0.034511143611284746 -- Generation 680 -- Min 0.5057334454825281 Max 0.7496934075149849 Avg 0.7303472297413532 Std 0.04429828975971476 -- Generation 690 -- Min 0.6060175535499304 Max 0.7496934075149849 Avg 0.7386722004168362 Std 0.02585858903804423 -- Generation 700 -- Min 0.5758652655043611 Max 0.7496934075149849 Avg 0.7322964499687135 Std 0.037006786592411876 -- Generation 710 -- Min 0.5285770558770054 Max 0.7496934075149849 Avg 0.737372693226169 Std 0.03307362236594335 -- Generation 720 -- Min 0.6000540213306197 Max 0.7496934075149849 Avg 0.738046330310248 Std 0.02631753497366931 -- Generation 730 -- Min 0.6070020465623653 Max 0.7496934075149849 Avg 0.7369543803825978 Std 0.02838660763748862 -- Generation 740 -- Min 0.590737305447976 Max 0.7496934075149849 Avg 0.7341965644352946 Std 0.033065557513011753 -- Generation 750 -- Min 0.5622698131415514 Max 0.7496934075149849 Avg 0.7371042826839437 Std 0.030442280604119167 -- Generation 760 -- Min 0.5276724320453867 Max 0.7496934075149849 Avg 0.7334255574403792 Std 0.03565518882286003 -- Generation 770 -- Min 0.5563474985307225 Max 0.7496934075149849 Avg 0.7350537378235861 Std 0.03392073720744654 -- Generation 780 -- Min 0.5731553003210288 Max 0.7496934075149849 Avg 0.7350425909512669 Std 0.0338919010251011 -- Generation 790 -- Min 0.5767392200641099 Max 0.7496934075149849 Avg 0.7343066153082247 Std 0.037305305575927254 -- Generation 800 -- Min 0.5817721503228035 Max 0.7496934075149849 Avg 0.7366660345903017 Std 0.031015661367334257 -- Generation 810 -- Min 0.6553102254071798 Max 0.7496934075149849 Avg 0.7387268039172552 Std 0.024216943569086543 -- Generation 820 -- Min 0.586167000599393 Max 0.7496934075149849 Avg 0.7363819897304477 Std 0.03066905868985584 -- Generation 830 -- Min 0.5518699168474401 Max 0.7496934075149849 Avg 0.7340288911608578 Std 0.038097681629460936 -- Generation 840 -- Min 0.5678106429524551 Max 0.7496934075149849 Avg 0.7349330162139581 Std 0.03344779333557864 -- Generation 850 -- Min 0.5680527155724129 Max 0.7496934075149849 Avg 0.7384340912483036 Std 0.02696916420584863 -- Generation 860 -- Min 0.5444123311094621 Max 0.7496934075149849 Avg 0.7378365678375703 Std 0.03256269094976133 -- Generation 870 -- Min 0.6185614811204567 Max 0.7496934075149849 Avg 0.7390695334561552 Std 0.024381975797092375 -- Generation 880 -- Min 0.622632863249715 Max 0.7496934075149849 Avg 0.7382694239153301 Std 0.025151360572596367 -- Generation 890 -- Min 0.5445901324828029 Max 0.7496934075149849 Avg 0.7382707382370092 Std 0.029476997033129528 -- Generation 900 -- Min 0.575084071324473 Max 0.7496934075149849 Avg 0.7332134534481465 Std 0.03702786094508844 -- Generation 910 -- Min 0.4472652497100107 Max 0.7496934075149849 Avg 0.7381030660050046 Std 0.037150060257764114 -- Generation 920 -- Min 0.6122255386857867 Max 0.7496934075149849 Avg 0.735249677750308 Std 0.031538514195809254 -- Generation 930 -- Min 0.2476829044691774 Max 0.7496934075149849 Avg 0.7256930650120706 Std 0.06300049248344944 -- Generation 940 -- Min 0.42185234569116237 Max 0.7496934075149849 Avg 0.7287367944725324 Std 0.05397727192679523 -- Generation 950 -- Min 0.5993237724115794 Max 0.7496934075149849 Avg 0.7346073891081315 Std 0.03161932210292624 -- Generation 960 -- Min 0.5823178598344538 Max 0.7496934075149849 Avg 0.732386502754362 Std 0.03517775642297272 -- Generation 970 -- Min 0.5697948727899157 Max 0.7496934075149849 Avg 0.7298746869634039 Std 0.039104745477253997 -- Generation 980 -- Min 0.5842395917968505 Max 0.7496934075149849 Avg 0.7373448286481684 Std 0.02940182646091642 -- Generation 990 -- Min 0.5240265462676733 Max 0.7496934075149849 Avg 0.7326376325648124 Std 0.04054082384818901 -- Generation 1000 -- Min 0.5094752086244453 Max 0.7496934075149849 Avg 0.7320973323338167 Std 0.04157559849093871 -- End of (successful) evolution -- Fitness of the best solution is: 0.7497 Score components in the best solution: #####Begin##### Dock35 D6HawkinsES D6PbsaSA D6SASAComPhobic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GGSSHBExt OECSRB OECSLipo OECSHB OECCG3ProDesolv OECCG4LigDesolvHB OEPLPHB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.75 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 51.31 EF of the best solution in a fraction of screening data of 0.05: 12.04 EF of the best solution in a fraction of screening data of 0.1: 6.64 BEDROC of the best solution for alpha equals to 160.9: 0.75 BEDROC of the best solution for alpha equals to 32.2: 0.63 BEDROC of the best solution for alpha equals to 16.1: 0.64 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.75 Std BEDROC for alpha 160.9 in bootstrap: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 51.05 Std EF for fraction of size 0.01 in bootstrap: 2.91 Mean EF for fraction of size 0.05 in bootstrap: 12.08 Std EF for fraction of size 0.05 in bootstrap: 0.62 Mean EF for fraction of size 0.1 in bootstrap: 6.64 Std EF for fraction of size 0.1 in bootstrap: 0.31 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.75 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.63 Std BEDROC for alpha 32.2 in bootstrap: 0.03 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.64 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 Dock35. 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: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 Dock35. EF: 39.14 Mean EF for fraction of size 0.01 in bootstrap of best function: 39.20 Std EF for fraction of size 0.01 in bootstrap of best function: 2.83 Best individual scoring functions for fraction of screened data 0.05 is GASPNoSimplex. EF: 11.96 Mean EF for fraction of size 0.05 in bootstrap of best function: 11.92 Std EF for fraction of size 0.05 in bootstrap of best function: 0.63 Best individual scoring functions for fraction of screened data 0.1 is GASPNoSimplex. EF: 6.81 Mean EF for fraction of size 0.1 in bootstrap of best function: 6.85 Std EF for fraction of size 0.1 in bootstrap of best function: 0.31 Best individual scoring functions for Alpha=160.9 is Dock35. 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: 0.03 Best individual scoring functions for Alpha=32.2 is Dock35. BEDROC is: 0.55 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.54 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.03 Best individual scoring functions for Alpha=16.1 is GASPNoSimplex. BEDROC is: 0.60 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.60 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: 0.45 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 26.96 EF of all functions combination at a fraction of screening data of 0.05: 8.81 EF of all functions combination at a fraction of screening data of 0.1: 5.41 BEDROC of all functions combination for alpha equals to 160.9: 0.45 BEDROC of all functions combination for alpha equals to 32.2: 0.42 BEDROC of all functions combination for alpha equals to 16.1: 0.47 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 75.66 Maximum EF at a fraction of screening data of 0.05: 19.90 Maximum EF at a fraction of screening data of 0.1: 9.95 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 517.59