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 D6Pbsa 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: 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 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 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 OEChemgauss3 correlated with rankings of scores: OECCG3Steric OEChemgauss4 OECCG4Steric Ranking of score OECCG3Steric correlated with rankings of scores: OECCG4Steric 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 D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot 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 OECCG3Clash 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 29.547051886792453 Max 40.783254716981126 Avg 36.79232193396226 Std 2.4042454613773363 -- Generation 20 -- Min 29.338974056603774 Max 43.69634433962264 Avg 40.529399764150924 Std 1.967756296676647 -- Generation 30 -- Min 37.45400943396226 Max 43.69634433962264 Avg 41.68423172169812 Std 1.5695897051118146 -- Generation 40 -- Min 31.211674528301888 Max 44.52865566037735 Avg 43.14077653301888 Std 1.947291679640496 -- Generation 50 -- Min 35.58130896226415 Max 45.36096698113207 Avg 44.16035790094341 Std 1.5417022702287762 -- Generation 60 -- Min 29.338974056603774 Max 45.36096698113207 Avg 43.90442216981135 Std 2.868456850709573 -- Generation 70 -- Min 31.003596698113206 Max 45.36096698113207 Avg 44.35803183962269 Std 2.5967879785853536 -- Generation 80 -- Min 31.003596698113206 Max 45.36096698113207 Avg 44.782510613207585 Std 2.1583158170073786 -- Generation 90 -- Min 30.58744103773585 Max 45.36096698113207 Avg 44.095853773584935 Std 2.857974562240528 -- Generation 100 -- Min 29.130896226415096 Max 45.36096698113207 Avg 43.32804658018872 Std 3.5364484661932853 -- Generation 110 -- Min 37.245931603773585 Max 45.36096698113207 Avg 44.70968337264155 Std 1.69008775888828 -- Generation 120 -- Min 33.29245283018868 Max 45.36096698113207 Avg 44.43085908018872 Std 2.0933198510477236 -- Generation 130 -- Min 35.58130896226415 Max 45.36096698113207 Avg 44.18324646226419 Std 2.3877726592600403 -- Generation 140 -- Min 32.46014150943396 Max 45.36096698113207 Avg 44.26231603773588 Std 2.552340714518528 -- Generation 150 -- Min 30.795518867924528 Max 45.36096698113207 Avg 44.355951061320795 Std 2.829713903379998 -- Generation 160 -- Min 28.50666273584906 Max 45.56904481132075 Avg 43.95852240566042 Std 2.919268925449728 -- Generation 170 -- Min 32.043985849056604 Max 45.56904481132075 Avg 44.23734669811324 Std 2.2845012709491335 -- Generation 180 -- Min 28.50666273584906 Max 45.56904481132075 Avg 44.224862028301935 Std 2.811041384086132 -- Generation 190 -- Min 36.62169811320754 Max 45.56904481132075 Avg 44.1811656839623 Std 2.2226481893878867 -- Generation 200 -- Min 24.761261792452828 Max 45.77712264150943 Avg 44.4371014150943 Std 3.3055336052939555 -- Generation 210 -- Min 33.916686320754714 Max 45.77712264150943 Avg 44.863660966981094 Std 2.156572879396823 -- Generation 220 -- Min 36.82977594339623 Max 45.77712264150943 Avg 44.792914504716954 Std 2.107830473886653 -- Generation 230 -- Min 33.916686320754714 Max 45.77712264150943 Avg 44.39340507075467 Std 2.2697419284406264 -- Generation 240 -- Min 37.45400943396226 Max 45.77712264150943 Avg 45.01971933962262 Std 1.833334547523606 -- Generation 250 -- Min 32.25206367924528 Max 45.77712264150943 Avg 44.52657488207543 Std 2.7291523426563633 -- Generation 260 -- Min 34.74899764150943 Max 45.77712264150943 Avg 44.936488207547136 Std 2.1223775480331417 -- Generation 270 -- Min 35.16515330188679 Max 45.77712264150943 Avg 44.85325707547167 Std 2.077304664246284 -- Generation 280 -- Min 32.87629716981132 Max 45.77712264150943 Avg 44.405889740565996 Std 2.9153322842688674 -- Generation 290 -- Min 34.1247641509434 Max 45.77712264150943 Avg 44.532817216981094 Std 2.6216122110090825 -- Generation 300 -- Min 35.37323113207547 Max 45.77712264150943 Avg 44.8615801886792 Std 1.947057095185886 -- Generation 310 -- Min 30.795518867924528 Max 45.77712264150943 Avg 44.57235200471694 Std 2.737990371297411 -- Generation 320 -- Min 38.0782429245283 Max 45.77712264150943 Avg 44.971861438679205 Std 1.701067759522563 -- Generation 330 -- Min 36.20554245283019 Max 45.77712264150943 Avg 44.77002594339619 Std 2.1810924212447413 -- Generation 340 -- Min 32.66821933962264 Max 45.77712264150943 Avg 44.79083372641506 Std 2.5117364389750123 -- Generation 350 -- Min 36.413620283018865 Max 45.77712264150943 Avg 44.43293985849053 Std 2.3783614567797215 -- Generation 360 -- Min 37.45400943396226 Max 45.77712264150943 Avg 45.238201061320716 Std 1.53726994050533 -- Generation 370 -- Min 31.835908018867926 Max 45.77712264150943 Avg 44.76170283018864 Std 2.5051188139631315 -- Generation 380 -- Min 31.835908018867926 Max 45.77712264150943 Avg 44.805399174528254 Std 2.5092245221157348 -- Generation 390 -- Min 34.33284198113208 Max 45.98520047169811 Avg 44.86366096698111 Std 2.1123528001862204 -- Generation 400 -- Min 30.58744103773585 Max 45.98520047169811 Avg 44.718006485849045 Std 2.6042326626882946 -- Generation 410 -- Min 33.084375 Max 46.19327830188679 Avg 45.37137087264149 Std 1.8790188467964937 -- Generation 420 -- Min 36.62169811320754 Max 46.19327830188679 Avg 44.682633254717004 Std 2.727267793663652 -- Generation 430 -- Min 31.003596698113206 Max 46.19327830188679 Avg 45.229877948113206 Std 2.1753151409218177 -- Generation 440 -- Min 30.37936320754717 Max 46.19327830188679 Avg 45.136242924528325 Std 2.286524472744726 -- Generation 450 -- Min 35.99746462264151 Max 46.19327830188679 Avg 45.12583903301889 Std 2.2390673179977534 -- Generation 460 -- Min 38.0782429245283 Max 46.19327830188679 Avg 45.17369693396229 Std 2.1243309637265235 -- Generation 470 -- Min 38.0782429245283 Max 46.19327830188679 Avg 45.34848231132079 Std 1.9376548977700103 -- Generation 480 -- Min 37.45400943396226 Max 46.19327830188679 Avg 45.040527122641535 Std 2.132451611635491 -- Generation 490 -- Min 37.03785377358491 Max 46.19327830188679 Avg 45.4254711084906 Std 1.9794086468452803 -- Generation 500 -- Min 31.211674528301888 Max 46.19327830188679 Avg 45.25692806603775 Std 2.2895181021721456 -- Generation 510 -- Min 32.66821933962264 Max 46.19327830188679 Avg 44.836610849056626 Std 2.88373352516458 -- Generation 520 -- Min 35.16515330188679 Max 46.19327830188679 Avg 44.728410377358514 Std 2.577801321373347 -- Generation 530 -- Min 28.922818396226415 Max 46.19327830188679 Avg 44.35803183962266 Std 3.5650455032791877 -- Generation 540 -- Min 31.003596698113206 Max 46.19327830188679 Avg 45.08630424528304 Std 2.67748226038956 -- Generation 550 -- Min 35.58130896226415 Max 46.19327830188679 Avg 45.08006191037738 Std 2.0479288123730712 -- Generation 560 -- Min 34.95707547169811 Max 46.19327830188679 Avg 45.3900978773585 Std 2.045103409741913 -- Generation 570 -- Min 34.540919811320755 Max 46.19327830188679 Avg 44.9968307783019 Std 2.3362933925979474 -- Generation 580 -- Min 31.003596698113206 Max 46.19327830188679 Avg 45.52534846698116 Std 2.024308567178018 -- Generation 590 -- Min 29.547051886792453 Max 46.19327830188679 Avg 44.98642688679248 Std 3.1314158005696267 -- Generation 600 -- Min 38.910554245283016 Max 46.19327830188679 Avg 45.37553242924531 Std 1.7349885840063046 -- Generation 610 -- Min 32.66821933962264 Max 46.19327830188679 Avg 44.64309846698116 Std 3.108988478052793 -- Generation 620 -- Min 37.45400943396226 Max 46.19327830188679 Avg 45.456682783018884 Std 1.8893696140335938 -- Generation 630 -- Min 34.1247641509434 Max 46.19327830188679 Avg 44.86158018867927 Std 2.661770121966765 -- Generation 640 -- Min 38.910554245283016 Max 46.19327830188679 Avg 45.14872759433966 Std 1.9158940647779983 -- Generation 650 -- Min 37.45400943396226 Max 46.19327830188679 Avg 45.240281839622675 Std 2.03452454434617 -- Generation 660 -- Min 36.62169811320754 Max 46.19327830188679 Avg 45.29022051886793 Std 2.0561248456317056 -- Generation 670 -- Min 33.084375 Max 46.19327830188679 Avg 44.9198419811321 Std 2.80701234656898 -- Generation 680 -- Min 34.95707547169811 Max 46.19327830188679 Avg 45.06757724056607 Std 2.259938859986606 -- Generation 690 -- Min 34.95707547169811 Max 46.19327830188679 Avg 45.23820106132078 Std 2.4466794302121984 -- Generation 700 -- Min 34.1247641509434 Max 46.19327830188679 Avg 45.08630424528304 Std 2.5863463276312593 -- Generation 710 -- Min 34.33284198113208 Max 46.19327830188679 Avg 45.00307311320758 Std 2.659667722990811 -- Generation 720 -- Min 32.25206367924528 Max 46.19327830188679 Avg 44.67639091981135 Std 2.645829684496162 -- Generation 730 -- Min 30.58744103773585 Max 46.19327830188679 Avg 44.803318396226445 Std 2.8876945016053597 -- Generation 740 -- Min 32.46014150943396 Max 46.19327830188679 Avg 45.03220400943399 Std 2.6181748011545403 -- Generation 750 -- Min 38.49439858490566 Max 46.19327830188679 Avg 45.202827830188696 Std 1.8140091099369609 -- Generation 760 -- Min 32.25206367924528 Max 46.19327830188679 Avg 44.95729599056606 Std 2.628183620527296 -- Generation 770 -- Min 30.795518867924528 Max 46.19327830188679 Avg 44.93648820754719 Std 2.6207764099405666 -- Generation 780 -- Min 30.58744103773585 Max 46.19327830188679 Avg 44.926084316037766 Std 2.859854732396507 -- Generation 790 -- Min 34.74899764150943 Max 46.19327830188679 Avg 45.335997641509465 Std 2.12896873526396 -- Generation 800 -- Min 35.37323113207547 Max 46.19327830188679 Avg 45.01139622641514 Std 2.1637853385404724 -- Generation 810 -- Min 33.29245283018868 Max 46.19327830188679 Avg 45.00307311320758 Std 2.3790276405185087 -- Generation 820 -- Min 34.33284198113208 Max 46.19327830188679 Avg 44.738814268867955 Std 2.752531526491034 -- Generation 830 -- Min 32.87629716981132 Max 46.19327830188679 Avg 44.92816509433967 Std 2.6345775927834474 -- Generation 840 -- Min 34.540919811320755 Max 46.19327830188679 Avg 45.01763856132078 Std 2.257884165822908 -- Generation 850 -- Min 37.87016509433962 Max 46.19327830188679 Avg 45.11751591981133 Std 2.154998308867492 -- Generation 860 -- Min 35.58130896226415 Max 46.19327830188679 Avg 45.294382075471724 Std 1.9314016888776606 -- Generation 870 -- Min 31.627830188679244 Max 46.19327830188679 Avg 44.66390625000002 Std 3.0318553596922264 -- Generation 880 -- Min 31.835908018867926 Max 46.19327830188679 Avg 44.59940212264153 Std 2.867735268486821 -- Generation 890 -- Min 35.78938679245283 Max 46.19327830188679 Avg 44.90943808962266 Std 2.2341116145387074 -- Generation 900 -- Min 38.70247641509434 Max 46.19327830188679 Avg 45.43379422169815 Std 1.746211912405166 -- Generation 910 -- Min 34.95707547169811 Max 46.19327830188679 Avg 45.01971933962267 Std 2.5478312511061745 -- Generation 920 -- Min 35.99746462264151 Max 46.19327830188679 Avg 45.01971933962266 Std 2.3068540925278893 -- Generation 930 -- Min 33.50053066037736 Max 46.19327830188679 Avg 45.21323172169815 Std 2.119187659591894 -- Generation 940 -- Min 36.62169811320754 Max 46.19327830188679 Avg 45.003073113207556 Std 2.27216417380825 -- Generation 950 -- Min 35.58130896226415 Max 46.19327830188679 Avg 44.809560731132095 Std 2.6528699333575396 -- Generation 960 -- Min 34.540919811320755 Max 46.19327830188679 Avg 45.21531250000002 Std 2.290652462986001 -- Generation 970 -- Min 38.28632075471698 Max 46.19327830188679 Avg 45.1882623820755 Std 1.9359190516414657 -- Generation 980 -- Min 30.37936320754717 Max 46.19327830188679 Avg 44.699279481132095 Std 3.147878549293441 -- Generation 990 -- Min 34.33284198113208 Max 46.19327830188679 Avg 44.932326650943416 Std 2.660113726615991 -- Generation 1000 -- Min 33.084375 Max 46.19327830188679 Avg 45.17369693396229 Std 2.277383096758502 -- End of (successful) evolution -- Fitness of the best solution is: 46.1933 Score components in the best solution: #####Begin##### Dock35 D6GridInt D6PbsaVDW D6PbsaSA D6SASAComPhobic D6SASAPhilic D6SASAComOther D6SASAOther GASPNoSimplex GASPS GGSNoSimplex GGSSHBExt OEChemScore OECSRB OECSLipo OECCG3Don OECCG4ProDesolv OECCG4HB OEPLPHB OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 46.19 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 46.19 EF of the best solution in a fraction of screening data of 0.05: 13.08 EF of the best solution in a fraction of screening data of 0.1: 7.25 BEDROC of the best solution for alpha equals to 160.9: 0.72 BEDROC of the best solution for alpha equals to 32.2: 0.64 BEDROC of the best solution for alpha equals to 16.1: 0.67 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 45.80 Std EF for fraction of size 0.01 in bootstrap: 1.63 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 45.80 Std EF for fraction of size 0.01 in bootstrap: 1.63 Mean EF for fraction of size 0.05 in bootstrap: 13.14 Std EF for fraction of size 0.05 in bootstrap: 0.41 Mean EF for fraction of size 0.1 in bootstrap: 7.26 Std EF for fraction of size 0.1 in bootstrap: 0.20 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.72 Std BEDROC for alpha 160.9 in bootstrap: 0.02 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.64 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.67 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 GASPNoSimplex. EF is: 33.71 Mean EF for fraction of size 0.01 in bootstrap of best function: 33.89 Std EF for fraction of size 0.01 in bootstrap of best function: 1.67 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 GASPNoSimplex. EF: 33.71 Mean EF for fraction of size 0.01 in bootstrap of best function: 33.89 Std EF for fraction of size 0.01 in bootstrap of best function: 1.67 Best individual scoring functions for fraction of screened data 0.05 is GASPNoSimplex. EF: 12.49 Mean EF for fraction of size 0.05 in bootstrap of best function: 12.49 Std EF for fraction of size 0.05 in bootstrap of best function: 0.43 Best individual scoring functions for fraction of screened data 0.1 is GASPNoSimplex. EF: 7.06 Mean EF for fraction of size 0.1 in bootstrap of best function: 7.05 Std EF for fraction of size 0.1 in bootstrap of best function: 0.20 Best individual scoring functions for Alpha=160.9 is GASPNoSimplex. BEDROC is: 0.55 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.55 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=32.2 is GASPNoSimplex. BEDROC is: 0.56 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.56 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is GASPNoSimplex. BEDROC is: 0.62 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.62 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: 24.14 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 24.14 EF of all functions combination at a fraction of screening data of 0.05: 10.58 EF of all functions combination at a fraction of screening data of 0.1: 6.12 BEDROC of all functions combination for alpha equals to 160.9: 0.43 BEDROC of all functions combination for alpha equals to 32.2: 0.46 BEDROC of all functions combination for alpha equals to 16.1: 0.52 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 66.17 Maximum EF at a fraction of screening data of 0.05: 19.95 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: 951.53