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 Ranking of score D6SASAComLigTot correlated with rankings of scores: D6SASAPercPhobicExpo D6SASAComPhobic Ranking of score D6SASAPercPhobicExpo correlated with rankings of scores: D6SASAComPhobic Ranking of score D6SASAPercPhilicExpo correlated with rankings of scores: D6SASAComPhilic 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 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: OECCG3Steric 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 D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSSHB GCSHRot GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash 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 0.003437775302961091 Max 0.05357526864104703 Avg 0.02939877309633342 Std 0.010752560866814193 -- Generation 20 -- Min 0.023651299481810165 Max 0.1413483025383683 Avg 0.073034892377419 Std 0.02186810200018511 -- Generation 30 -- Min 0.009707926115935947 Max 0.18851601458890802 Avg 0.12052324546437995 Std 0.040813755956725366 -- Generation 40 -- Min 0.039499649666643426 Max 0.35499946162457 Avg 0.27097582779871243 Std 0.06310677840791683 -- Generation 50 -- Min 0.043258479549352025 Max 0.3661034169458207 Avg 0.31578970071916773 Std 0.07429794913575774 -- Generation 60 -- Min 0.03053954615883031 Max 0.3770503972832698 Avg 0.3377986696199147 Std 0.0770727092416011 -- Generation 70 -- Min 0.04118052849752298 Max 0.41286537543891844 Avg 0.3598320449097669 Std 0.09640882092479068 -- Generation 80 -- Min 0.048019441071195074 Max 0.4167464573323242 Avg 0.374552022035021 Std 0.08517368901579349 -- Generation 90 -- Min 0.036269012537476865 Max 0.42054767297450063 Avg 0.385778473425336 Std 0.07694343073204067 -- Generation 100 -- Min 0.04297147163607669 Max 0.4512474007776175 Avg 0.3781690678520134 Std 0.0879496002503012 -- Generation 110 -- Min 0.11795134129241155 Max 0.4581970953496081 Avg 0.42109517199465946 Std 0.06972490239108109 -- Generation 120 -- Min 0.019572014716947465 Max 0.4581970953496081 Avg 0.41752431090032355 Std 0.10067799570154914 -- Generation 130 -- Min 0.0007063870379397309 Max 0.4581970953496081 Avg 0.4151317081240012 Std 0.10344659402674032 -- Generation 140 -- Min 0.0477033186065431 Max 0.4582128602396379 Avg 0.4069229779181971 Std 0.10766335348247308 -- Generation 150 -- Min 0.02895647320748933 Max 0.4582128602396379 Avg 0.40915661726541325 Std 0.09850893450771935 -- Generation 160 -- Min 0.029448527333958165 Max 0.4582128602396379 Avg 0.40851383028875576 Std 0.09976529180203522 -- Generation 170 -- Min 0.03343785582534328 Max 0.4582128602396379 Avg 0.4113498555072726 Std 0.0908237851752718 -- Generation 180 -- Min 0.008493996775955755 Max 0.4582128602396379 Avg 0.3970347334460196 Std 0.11566544923969263 -- Generation 190 -- Min 0.013018272719796449 Max 0.4582128602396379 Avg 0.38173403007360135 Std 0.12885282102004467 -- Generation 200 -- Min 0.008495647765737128 Max 0.4582128602396379 Avg 0.40792371711150394 Std 0.10446890790327153 -- Generation 210 -- Min 0.05494284912312319 Max 0.4582128602396379 Avg 0.43509398458187204 Std 0.07737583127840043 -- Generation 220 -- Min 0.034724648286674285 Max 0.4582128602396379 Avg 0.40309352324148207 Std 0.10679757519431807 -- Generation 230 -- Min 0.07991041538429226 Max 0.4582128602396379 Avg 0.4055147547066776 Std 0.1017553314361464 -- Generation 240 -- Min 0.023240487356993803 Max 0.4582128602396379 Avg 0.4205401823529031 Std 0.09930463091715071 -- Generation 250 -- Min 0.014844742701791131 Max 0.4582128602396379 Avg 0.4186553904510735 Std 0.09406927715170321 -- Generation 260 -- Min 0.023698459308086315 Max 0.4582128602396379 Avg 0.41644559343803933 Std 0.09584230790403503 -- Generation 270 -- Min 0.00871625934369627 Max 0.4582128602396379 Avg 0.4048184355800652 Std 0.11240963371971166 -- Generation 280 -- Min 0.009979990660358868 Max 0.4582128602396379 Avg 0.41711457925881534 Std 0.09147074952922893 -- Generation 290 -- Min 0.03634390951594018 Max 0.4582128602396379 Avg 0.37969939958356597 Std 0.1313012204834203 -- Generation 300 -- Min 0.026139341669287 Max 0.4582128602396379 Avg 0.4107117993166623 Std 0.10123049942662121 -- Generation 310 -- Min 0.007279434849491798 Max 0.4582128602396379 Avg 0.4059680270576551 Std 0.11356999360559722 -- Generation 320 -- Min 0.029962114129262928 Max 0.4582128602396379 Avg 0.4139264626678672 Std 0.09769622488754148 -- Generation 330 -- Min 0.07168313169142933 Max 0.4582128602396379 Avg 0.4150202227476679 Std 0.09609571831102419 -- Generation 340 -- Min 0.03994616941400217 Max 0.4582128602396379 Avg 0.3972002167982115 Std 0.11696648354284886 -- Generation 350 -- Min 0.01027134057057323 Max 0.4582128602396379 Avg 0.40197551963203765 Std 0.11532973250207493 -- Generation 360 -- Min 0.030283123765605463 Max 0.4582128602396379 Avg 0.39456913202343835 Std 0.12306429293129555 -- Generation 370 -- Min 0.08694183578613722 Max 0.4582128602396379 Avg 0.42331990467532354 Std 0.09187565546773563 -- Generation 380 -- Min 0.010597017459865085 Max 0.4582128602396379 Avg 0.4123448748975596 Std 0.10225788566458585 -- Generation 390 -- Min 0.040109283203606454 Max 0.4582128602396379 Avg 0.4153425985041643 Std 0.10187939805218378 -- Generation 400 -- Min 0.008881850125290722 Max 0.4582128602396379 Avg 0.39234923863786497 Std 0.11459339892821403 -- Generation 410 -- Min 0.028741426959762503 Max 0.4582128602396379 Avg 0.39824504161754876 Std 0.12012880929490269 -- Generation 420 -- Min 0.010489222568926657 Max 0.4582128602396379 Avg 0.40594258184987303 Std 0.11415929759546392 -- Generation 430 -- Min 0.030342232087940655 Max 0.4582128602396379 Avg 0.4180514979581082 Std 0.09704898077263076 -- Generation 440 -- Min 0.055971357266153994 Max 0.4582128602396379 Avg 0.42410804964530796 Std 0.08572517428491973 -- Generation 450 -- Min 0.028029500518510574 Max 0.4582128602396379 Avg 0.3914565954405678 Std 0.12052027984662157 -- Generation 460 -- Min 0.001789200957460189 Max 0.4582128602396379 Avg 0.39098359775626124 Std 0.12569814005182928 -- Generation 470 -- Min 0.0538475597746214 Max 0.4582128602396379 Avg 0.4261562066510373 Std 0.08281784808733571 -- Generation 480 -- Min 0.017980260264314474 Max 0.4582128602396379 Avg 0.39981079975790407 Std 0.11715405518299937 -- Generation 490 -- Min 0.00977189442642984 Max 0.4582128602396379 Avg 0.39559497787347664 Std 0.11270093195756194 -- Generation 500 -- Min 0.015672020953395663 Max 0.4582128602396379 Avg 0.40533867474033114 Std 0.12099884175685764 -- Generation 510 -- Min 0.008135504998671248 Max 0.4582128602396379 Avg 0.4122128788528056 Std 0.11149792693790088 -- Generation 520 -- Min 0.03659968997757608 Max 0.4582128602396379 Avg 0.40104042514216176 Std 0.10938347592250795 -- Generation 530 -- Min 0.007926078796997879 Max 0.4582128602396379 Avg 0.40487570859136746 Std 0.10479663240309837 -- Generation 540 -- Min 0.03411552242610012 Max 0.4582128602396379 Avg 0.41135086194192977 Std 0.0976233474816009 -- Generation 550 -- Min 0.06690731024732452 Max 0.4582128602396379 Avg 0.406426165820336 Std 0.09663596324378786 -- Generation 560 -- Min 0.048802366089161706 Max 0.4582128602396379 Avg 0.416371963740028 Std 0.09589372836691178 -- Generation 570 -- Min 0.08602535331234784 Max 0.4582128602396379 Avg 0.40991713145944625 Std 0.09899390014632815 -- Generation 580 -- Min 0.039268402951974514 Max 0.4582128602396379 Avg 0.4270460943154447 Std 0.09128149822874053 -- Generation 590 -- Min 0.02613247417126618 Max 0.4582128602396379 Avg 0.3978139428176059 Std 0.11683655790650871 -- Generation 600 -- Min 0.09023375858721405 Max 0.4582128602396379 Avg 0.39488661994508883 Std 0.10831477986597636 -- Generation 610 -- Min 0.020820072243661062 Max 0.4582128602396379 Avg 0.40958422908703646 Std 0.10376719241025961 -- Generation 620 -- Min 0.0666683193534008 Max 0.4582128602396379 Avg 0.4005692089845035 Std 0.1100422554611187 -- Generation 630 -- Min 0.019939155138827852 Max 0.4582128602396379 Avg 0.40249083267170027 Std 0.11463440376162429 -- Generation 640 -- Min 0.018991753318387313 Max 0.4582128602396379 Avg 0.42604186387185555 Std 0.08640916923245809 -- Generation 650 -- Min 0.047511911960066044 Max 0.4582128602396379 Avg 0.40989732014373614 Std 0.10471162284949112 -- Generation 660 -- Min 0.044303935550049425 Max 0.4582128602396379 Avg 0.4220846682953128 Std 0.09029096307664997 -- Generation 670 -- Min 0.06812073820348971 Max 0.4582128602396379 Avg 0.41775789585956746 Std 0.09250749651105439 -- Generation 680 -- Min 0.12859228195753508 Max 0.4582128602396379 Avg 0.42623748051834115 Std 0.07503262349464937 -- Generation 690 -- Min 0.012509135165571022 Max 0.4582128602396379 Avg 0.414311629680798 Std 0.10262855595159567 -- Generation 700 -- Min 0.035979747466121856 Max 0.4582128602396379 Avg 0.41015770069272295 Std 0.10253064980084436 -- Generation 710 -- Min 0.10914166351882884 Max 0.4582128602396379 Avg 0.4173978635342434 Std 0.08771292572256492 -- Generation 720 -- Min 0.028631001121570368 Max 0.4582128602396379 Avg 0.38800187245029893 Std 0.1303218406820794 -- Generation 730 -- Min 0.03217604232421054 Max 0.4582128602396379 Avg 0.39504278026304546 Std 0.11947644088081091 -- Generation 740 -- Min 0.02746610290171869 Max 0.4582128602396379 Avg 0.39967443065179703 Std 0.10648612274792063 -- Generation 750 -- Min 0.029374999658196756 Max 0.4582128602396379 Avg 0.4070705104000389 Std 0.11297686455495073 -- Generation 760 -- Min 0.013251242587304228 Max 0.4582128602396379 Avg 0.4188789857473042 Std 0.0929500777596651 -- Generation 770 -- Min 0.006258294841276934 Max 0.4582128602396379 Avg 0.4153498951623353 Std 0.09999345709005537 -- Generation 780 -- Min 0.04471502737448249 Max 0.4582128602396379 Avg 0.3836391710243459 Std 0.1247156461665198 -- Generation 790 -- Min 0.09205952389158253 Max 0.4582128602396379 Avg 0.4017093079489421 Std 0.10250729796977931 -- Generation 800 -- Min 0.012186940933736947 Max 0.4582128602396379 Avg 0.4142962983870728 Std 0.10000655658532025 -- Generation 810 -- Min 0.007101409571903732 Max 0.4582128602396379 Avg 0.4010444525321942 Std 0.1120973737409965 -- Generation 820 -- Min 0.07094548635993034 Max 0.4582128602396379 Avg 0.4100871607549859 Std 0.09396373648288986 -- Generation 830 -- Min 0.021417419774319317 Max 0.4582128602396379 Avg 0.42555010202224375 Std 0.08429559848534572 -- Generation 840 -- Min 0.0603447199580294 Max 0.4582128602396379 Avg 0.4151662210359359 Std 0.09718345469741717 -- Generation 850 -- Min 0.059330746230535164 Max 0.4582128602396379 Avg 0.40808337603488615 Std 0.10823072624610829 -- Generation 860 -- Min 0.02527527469514297 Max 0.4582128602396379 Avg 0.4066184273895852 Std 0.10135825406060245 -- Generation 870 -- Min 0.014131715119929186 Max 0.4582128602396379 Avg 0.39217910990538757 Std 0.12341025761529177 -- Generation 880 -- Min 0.05506884307836363 Max 0.4582128602396379 Avg 0.4091693366402287 Std 0.09553199879636873 -- Generation 890 -- Min 0.049674151538933314 Max 0.4582128602396379 Avg 0.4165105845433332 Std 0.09634092053189926 -- Generation 900 -- Min 0.0012847918722551652 Max 0.4582128602396379 Avg 0.4060120587184426 Std 0.11376761301667936 -- Generation 910 -- Min 0.021796267368080748 Max 0.4582128602396379 Avg 0.4006058519458469 Std 0.11380680791534856 -- Generation 920 -- Min 0.055347837827286715 Max 0.4582128602396379 Avg 0.4054763175554432 Std 0.1008480978041407 -- Generation 930 -- Min 0.09159337390274414 Max 0.4582128602396379 Avg 0.4320135000347383 Std 0.06952174593192859 -- Generation 940 -- Min 0.017673735805507927 Max 0.4582128602396379 Avg 0.41611807293948183 Std 0.09732569548422208 -- Generation 950 -- Min 0.052440929821765854 Max 0.4582128602396379 Avg 0.4281825312817621 Std 0.08185601174163203 -- Generation 960 -- Min 0.06031413302233977 Max 0.4582128602396379 Avg 0.41958713851629137 Std 0.09645980375608881 -- Generation 970 -- Min 0.061165390432570965 Max 0.4582128602396379 Avg 0.42408312922508395 Std 0.08967266349410549 -- Generation 980 -- Min 0.0238960254211525 Max 0.4582128602396379 Avg 0.40228191001251445 Std 0.10678684328406057 -- Generation 990 -- Min 0.03545474783958603 Max 0.4582128602396379 Avg 0.4004625796979762 Std 0.1096803070737587 -- Generation 1000 -- Min 0.06859090984617702 Max 0.4582128602396379 Avg 0.4103612978440532 Std 0.09789143243902457 -- End of (successful) evolution -- Fitness of the best solution is: 0.4582 Score components in the best solution: #####Begin##### Dock35 D6GridES D6SASAPercOtherExpo D6SASAComOther D6SASAOther GCSDeInt GPLPSCHO OECCG4LigDesolv #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.46 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 23.22 EF of the best solution in a fraction of screening data of 0.05: 8.32 EF of the best solution in a fraction of screening data of 0.1: 5.33 BEDROC of the best solution for alpha equals to 160.9: 0.46 BEDROC of the best solution for alpha equals to 32.2: 0.41 BEDROC of the best solution for alpha equals to 16.1: 0.46 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.46 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: 23.15 Std EF for fraction of size 0.01 in bootstrap: 2.19 Mean EF for fraction of size 0.05 in bootstrap: 8.29 Std EF for fraction of size 0.05 in bootstrap: 0.59 Mean EF for fraction of size 0.1 in bootstrap: 5.37 Std EF for fraction of size 0.1 in bootstrap: 0.31 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.46 Std BEDROC for alpha 160.9 in bootstrap: 0.04 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.41 Std BEDROC for alpha 32.2 in bootstrap: 0.03 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.46 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: 0.28 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.28 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: 12.44 Mean EF for fraction of size 0.01 in bootstrap of best function: 12.83 Std EF for fraction of size 0.01 in bootstrap of best function: 1.91 Best individual scoring functions for fraction of screened data 0.05 is Dock35. EF: 9.90 Mean EF for fraction of size 0.05 in bootstrap of best function: 9.91 Std EF for fraction of size 0.05 in bootstrap of best function: 0.60 Best individual scoring functions for fraction of screened data 0.1 is Dock35. EF: 6.41 Mean EF for fraction of size 0.1 in bootstrap of best function: 6.42 Std EF for fraction of size 0.1 in bootstrap of best function: 0.29 Best individual scoring functions for Alpha=160.9 is Dock35. BEDROC is: 0.28 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.28 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: 0.40 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.40 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is Dock35. BEDROC is: 0.50 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.50 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.02 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: BEDROC of all functions combination for alpha equals to 160.9: 0.00 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 0.00 EF of all functions combination at a fraction of screening data of 0.05: 0.25 EF of all functions combination at a fraction of screening data of 0.1: 0.42 BEDROC of all functions combination for alpha equals to 160.9: 0.00 BEDROC of all functions combination for alpha equals to 32.2: 0.01 BEDROC of all functions combination for alpha equals to 16.1: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 50.17 Maximum EF at a fraction of screening data of 0.05: 19.89 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: 231.32