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: D6Grid D6Pbsa Ranking of score D6ContinuousVDW correlated with rankings of scores: D6GridVDW D6HawkinsVDW D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES D6HawkinsES Ranking of score D6Grid correlated with rankings of scores: D6GridVDW D6Pbsa D6PbsaVDW Ranking of score D6GridVDW correlated with rankings of scores: D6HawkinsVDW D6PbsaVDW Ranking of score D6GridES correlated with rankings of scores: D6HawkinsES Ranking of score D6HawkinsVDW correlated with rankings of scores: D6PbsaVDW Ranking of score D6HawkinsSA correlated with rankings of scores: D6PbsaSA 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 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 OEChemgauss3 correlated with rankings of scores: OEChemgauss4 Ranking of score OECCG3Steric correlated with rankings of scores: OECCG4Steric Ranking of score OECCG3Clash correlated with rankings of scores: OECCG4Clash Ranking of score OECCG3ProDesolv correlated with rankings of scores: OECCG4ProDesolv 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 :23 Number of rankings not correlated :58 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSHB GCSHRot GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSHB 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 7.74287856071964 Max 18.92703648175912 Avg 13.670482258870573 Std 2.013571188155885 -- Generation 20 -- Min 10.32383808095952 Max 27.530234882558723 Avg 21.03482008995502 Std 2.759401286997366 -- Generation 30 -- Min 16.34607696151924 Max 31.831834082958526 Avg 27.521631684157914 Std 2.9640359617014584 -- Generation 40 -- Min 17.2063968015992 Max 32.69215392303848 Avg 30.911291854072978 Std 2.328448932126267 -- Generation 50 -- Min 18.06671664167916 Max 33.55247376311844 Avg 30.04236881559221 Std 3.5942017202811978 -- Generation 60 -- Min 17.2063968015992 Max 33.55247376311844 Avg 31.46189655172417 Std 3.5518916985524633 -- Generation 70 -- Min 15.48575712143928 Max 33.55247376311844 Avg 31.840437281359367 Std 3.7569390224424826 -- Generation 80 -- Min 16.34607696151924 Max 33.55247376311844 Avg 32.49428035982014 Std 3.009533576104147 -- Generation 90 -- Min 20.64767616191904 Max 33.55247376311844 Avg 31.892056471764157 Std 3.3147555171276437 -- Generation 100 -- Min 22.36831584207896 Max 33.55247376311844 Avg 32.597518740629745 Std 2.362028449844302 -- Generation 110 -- Min 14.625437281359321 Max 33.55247376311844 Avg 31.797421289355373 Std 3.389092398611295 -- Generation 120 -- Min 17.2063968015992 Max 33.55247376311844 Avg 31.504912543728178 Std 3.3492418222463587 -- Generation 130 -- Min 14.625437281359321 Max 33.55247376311844 Avg 31.978088455772163 Std 3.5368563733240324 -- Generation 140 -- Min 12.044477761119442 Max 33.55247376311844 Avg 31.066149425287403 Std 4.430262939239439 -- Generation 150 -- Min 12.044477761119442 Max 33.55247376311844 Avg 31.754405297351372 Std 4.122530230665395 -- Generation 160 -- Min 11.18415792103948 Max 33.55247376311844 Avg 31.883453273363365 Std 3.9233225951573973 -- Generation 170 -- Min 18.92703648175912 Max 33.55247376311844 Avg 31.668373313343373 Std 3.775020325794596 -- Generation 180 -- Min 16.34607696151924 Max 33.55247376311844 Avg 32.15875562218896 Std 3.434346802687101 -- Generation 190 -- Min 12.9047976011994 Max 33.55247376311844 Avg 32.36523238380815 Std 3.540464402922677 -- Generation 200 -- Min 13.765117441279362 Max 33.55247376311844 Avg 31.53072213893058 Std 3.926255067840051 -- Generation 210 -- Min 16.34607696151924 Max 33.55247376311844 Avg 32.40824837581214 Std 3.147065967795258 -- Generation 220 -- Min 17.2063968015992 Max 33.55247376311844 Avg 31.453293353323385 Std 4.286638030138615 -- Generation 230 -- Min 13.765117441279362 Max 33.55247376311844 Avg 32.20177161419296 Std 3.2629947952455054 -- Generation 240 -- Min 11.18415792103948 Max 33.55247376311844 Avg 31.96948525737136 Std 3.8642058361754223 -- Generation 250 -- Min 25.8095952023988 Max 34.4127936031984 Avg 33.053488255872104 Std 1.5684270130412374 -- Generation 260 -- Min 18.92703648175912 Max 35.27311344327836 Avg 32.72656671664167 Std 3.3407007028980926 -- Generation 270 -- Min 21.507996001999 Max 35.27311344327836 Avg 33.50945777111444 Std 3.444235440124649 -- Generation 280 -- Min 17.2063968015992 Max 35.27311344327836 Avg 33.64710894552725 Std 3.37810038164755 -- Generation 290 -- Min 21.507996001999 Max 35.27311344327836 Avg 34.23212643678161 Std 2.488377540893878 -- Generation 300 -- Min 20.64767616191904 Max 36.13343328335832 Avg 33.89660169915043 Std 2.790408642208688 -- Generation 310 -- Min 15.48575712143928 Max 36.13343328335832 Avg 33.44063218390805 Std 3.5548078491822324 -- Generation 320 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.12888805597204 Std 3.627765869717786 -- Generation 330 -- Min 21.507996001999 Max 36.13343328335832 Avg 34.56765117441285 Std 3.032868438291258 -- Generation 340 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.13749125437285 Std 4.0405368024880195 -- Generation 350 -- Min 24.088955522238884 Max 36.13343328335832 Avg 34.67949275362324 Std 2.9968164512103246 -- Generation 360 -- Min 20.64767616191904 Max 36.13343328335832 Avg 34.38698400799605 Std 3.5314112184372752 -- Generation 370 -- Min 20.64767616191904 Max 36.13343328335832 Avg 34.516031984008045 Std 3.8132263641393567 -- Generation 380 -- Min 21.507996001999 Max 36.13343328335832 Avg 34.11168165917044 Std 3.867374525030219 -- Generation 390 -- Min 21.507996001999 Max 36.13343328335832 Avg 35.04943028485761 Std 2.784088583305911 -- Generation 400 -- Min 10.32383808095952 Max 36.13343328335832 Avg 34.18911044477765 Std 4.311258350692748 -- Generation 410 -- Min 25.8095952023988 Max 36.13343328335832 Avg 35.07523988006001 Std 2.291924993909483 -- Generation 420 -- Min 23.228635682158924 Max 36.13343328335832 Avg 35.35054222888561 Std 2.390683174258511 -- Generation 430 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.34396801599205 Std 3.602429461384019 -- Generation 440 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.51603198400804 Std 3.5561089300590796 -- Generation 450 -- Min 19.78735632183908 Max 36.13343328335832 Avg 34.51603198400804 Std 3.240289348725466 -- Generation 460 -- Min 17.2063968015992 Max 36.13343328335832 Avg 34.61927036481762 Std 3.191589492290365 -- Generation 470 -- Min 19.78735632183908 Max 36.13343328335832 Avg 34.11168165917045 Std 3.52074792204986 -- Generation 480 -- Min 21.507996001999 Max 36.13343328335832 Avg 34.20631684157925 Std 3.9030844260714987 -- Generation 490 -- Min 24.088955522238884 Max 36.13343328335832 Avg 34.79133433283362 Std 2.941035806575242 -- Generation 500 -- Min 18.06671664167916 Max 36.13343328335832 Avg 34.43000000000004 Std 3.3563060644739764 -- Generation 510 -- Min 22.36831584207896 Max 36.13343328335832 Avg 34.66228635682164 Std 3.189675690183549 -- Generation 520 -- Min 17.2063968015992 Max 36.13343328335832 Avg 34.636476761619235 Std 3.257012299151145 -- Generation 530 -- Min 20.64767616191904 Max 36.13343328335832 Avg 34.67949275362322 Std 3.023862082211722 -- Generation 540 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.593460769615234 Std 3.4718889074574397 -- Generation 550 -- Min 19.78735632183908 Max 36.13343328335832 Avg 34.63647676161923 Std 3.288673164126831 -- Generation 560 -- Min 19.78735632183908 Max 36.13343328335832 Avg 34.361174412793645 Std 3.777225415602413 -- Generation 570 -- Min 23.228635682158924 Max 36.13343328335832 Avg 34.87736631684161 Std 2.9837598752702257 -- Generation 580 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.87736631684162 Std 3.173682459273986 -- Generation 590 -- Min 17.2063968015992 Max 36.13343328335832 Avg 34.42139680159923 Std 3.6225390976295224 -- Generation 600 -- Min 8.6031984007996 Max 36.13343328335832 Avg 34.180507246376834 Std 4.116709094413253 -- Generation 610 -- Min 19.78735632183908 Max 36.13343328335832 Avg 34.868763118440825 Std 3.126774434871902 -- Generation 620 -- Min 24.94927536231884 Max 36.13343328335832 Avg 35.083843078460816 Std 2.5624825376840192 -- Generation 630 -- Min 18.92703648175912 Max 36.13343328335832 Avg 33.758950524737664 Std 4.200828225222951 -- Generation 640 -- Min 17.2063968015992 Max 36.13343328335832 Avg 34.91177911044482 Std 3.490778893184951 -- Generation 650 -- Min 19.78735632183908 Max 36.13343328335832 Avg 34.911779110444826 Std 2.915405486287225 -- Generation 660 -- Min 19.78735632183908 Max 36.13343328335832 Avg 34.636476761619235 Std 3.5401298998247728 -- Generation 670 -- Min 21.507996001999 Max 36.13343328335832 Avg 34.67088955522243 Std 3.2201715301457496 -- Generation 680 -- Min 20.64767616191904 Max 36.13343328335832 Avg 34.627873563218444 Std 3.6810732517981397 -- Generation 690 -- Min 21.507996001999 Max 36.13343328335832 Avg 34.49882558720644 Std 3.5020407286728115 -- Generation 700 -- Min 21.507996001999 Max 36.13343328335832 Avg 34.25793603198404 Std 3.394460587118947 -- Generation 710 -- Min 20.64767616191904 Max 36.13343328335832 Avg 34.05145927036485 Std 3.3078822378300567 -- Generation 720 -- Min 24.088955522238884 Max 36.13343328335832 Avg 35.07523988006002 Std 2.5574951755761925 -- Generation 730 -- Min 21.507996001999 Max 36.13343328335832 Avg 34.26653923038485 Std 3.5410392562933493 -- Generation 740 -- Min 24.94927536231884 Max 36.13343328335832 Avg 35.324732633683205 Std 2.064122275460547 -- Generation 750 -- Min 23.228635682158924 Max 36.13343328335832 Avg 34.473015992004036 Std 3.3657203156016444 -- Generation 760 -- Min 19.78735632183908 Max 36.13343328335832 Avg 34.40419040479764 Std 3.474446170424879 -- Generation 770 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.89457271364322 Std 3.0008271734023584 -- Generation 780 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.103078460769645 Std 3.7942348345631247 -- Generation 790 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.56765117441283 Std 3.1759205337456047 -- Generation 800 -- Min 18.06671664167916 Max 36.13343328335832 Avg 34.696699150424834 Std 3.374066487211416 -- Generation 810 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.14609445277365 Std 4.051174783157015 -- Generation 820 -- Min 20.64767616191904 Max 36.13343328335832 Avg 34.060062468765665 Std 3.8380197768391002 -- Generation 830 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.75692153923042 Std 3.365159502415194 -- Generation 840 -- Min 23.228635682158924 Max 36.13343328335832 Avg 34.62787356321843 Std 3.2745879766874824 -- Generation 850 -- Min 22.36831584207896 Max 36.13343328335832 Avg 34.86015992004002 Std 3.0012217854330423 -- Generation 860 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.31815842078963 Std 3.9083431751389135 -- Generation 870 -- Min 25.8095952023988 Max 36.13343328335832 Avg 34.972001499250425 Std 2.7188693228081178 -- Generation 880 -- Min 10.32383808095952 Max 36.13343328335832 Avg 34.146094452773646 Std 3.904174658574595 -- Generation 890 -- Min 14.625437281359321 Max 36.13343328335832 Avg 33.389012993503286 Std 4.289011509972629 -- Generation 900 -- Min 18.06671664167916 Max 36.13343328335832 Avg 34.18911044477765 Std 4.040060503393263 -- Generation 910 -- Min 17.2063968015992 Max 36.13343328335832 Avg 34.438603198400834 Std 3.8406415992109153 -- Generation 920 -- Min 21.507996001999 Max 36.13343328335832 Avg 34.989207896052 Std 3.0001734830550792 -- Generation 930 -- Min 21.507996001999 Max 36.13343328335832 Avg 34.36117441279364 Std 3.700015494971615 -- Generation 940 -- Min 16.34607696151924 Max 36.13343328335832 Avg 34.17190404797605 Std 3.830269147744322 -- Generation 950 -- Min 24.088955522238884 Max 36.13343328335832 Avg 34.81714392803603 Std 2.9161035605279215 -- Generation 960 -- Min 21.507996001999 Max 36.13343328335832 Avg 35.049430284857614 Std 2.8210620878172032 -- Generation 970 -- Min 17.2063968015992 Max 36.13343328335832 Avg 33.75895052473766 Std 4.138701803556993 -- Generation 980 -- Min 19.78735632183908 Max 36.13343328335832 Avg 34.42139680159925 Std 3.3794147409295734 -- Generation 990 -- Min 18.92703648175912 Max 36.13343328335832 Avg 34.11168165917045 Std 3.6386037417760795 -- Generation 1000 -- Min 24.088955522238884 Max 36.13343328335832 Avg 35.00641429285362 Std 2.738723861175906 -- End of (successful) evolution -- Fitness of the best solution is: 36.1334 Score components in the best solution: #####Begin##### D6GridInt D6HawkinsES D6PbsaSA D6SASAComPhilic D6SASAPhilic D6SASAComOther D6SASAOther GASPS GCSNoSimplex GCSHRot GGSNoSimplex GGSSInt GPLPSCHO OECSLipo OECCG4HB OEPLPNonPolar OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 36.13 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 36.13 EF of the best solution in a fraction of screening data of 0.05: 9.64 EF of the best solution in a fraction of screening data of 0.1: 5.43 BEDROC of the best solution for alpha equals to 160.9: 0.60 BEDROC of the best solution for alpha equals to 32.2: 0.48 BEDROC of the best solution for alpha equals to 16.1: 0.51 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 34.90 Std EF for fraction of size 0.01 in bootstrap: 3.55 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 34.90 Std EF for fraction of size 0.01 in bootstrap: 3.55 Mean EF for fraction of size 0.05 in bootstrap: 9.52 Std EF for fraction of size 0.05 in bootstrap: 0.89 Mean EF for fraction of size 0.1 in bootstrap: 5.36 Std EF for fraction of size 0.1 in bootstrap: 0.46 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.59 Std BEDROC for alpha 160.9 in bootstrap: 0.05 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.48 Std BEDROC for alpha 32.2 in bootstrap: 0.04 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.51 Std BEDROC for alpha 16.1 in bootstrap: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 OEShapegauss. EF is: 23.23 Mean EF for fraction of size 0.01 in bootstrap of best function: 23.06 Std EF for fraction of size 0.01 in bootstrap of best function: 3.73 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 OEShapegauss. EF: 23.23 Mean EF for fraction of size 0.01 in bootstrap of best function: 23.06 Std EF for fraction of size 0.01 in bootstrap of best function: 3.73 Best individual scoring functions for fraction of screened data 0.05 is GPLPSPLP. EF: 7.23 Mean EF for fraction of size 0.05 in bootstrap of best function: 7.13 Std EF for fraction of size 0.05 in bootstrap of best function: 0.85 Best individual scoring functions for fraction of screened data 0.1 is GPLPNoSimplex. EF: 4.48 Mean EF for fraction of size 0.1 in bootstrap of best function: 4.49 Std EF for fraction of size 0.1 in bootstrap of best function: 0.44 Best individual scoring functions for Alpha=160.9 is OEShapegauss. BEDROC is: 0.43 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.43 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.06 Best individual scoring functions for Alpha=32.2 is OEShapegauss. BEDROC is: 0.34 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.34 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=16.1 is OEChemScore. BEDROC is: 0.38 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.37 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 10.32 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 10.32 EF of all functions combination at a fraction of screening data of 0.05: 3.96 EF of all functions combination at a fraction of screening data of 0.1: 3.45 BEDROC of all functions combination for alpha equals to 160.9: 0.15 BEDROC of all functions combination for alpha equals to 32.2: 0.18 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: 59.36 Maximum EF at a fraction of screening data of 0.05: 19.79 Maximum EF at a fraction of screening data of 0.1: 9.91 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 136.22