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 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 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 D6SASAPercPhobicExpo 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 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 0.49117419731480205 Max 0.5769152924725757 Avg 0.5439539484333169 Std 0.016271760309153 -- Generation 20 -- Min 0.5429444844832353 Max 0.5869590552984234 Avg 0.5750948401343233 Std 0.007702848040202045 -- Generation 30 -- Min 0.49384963380698504 Max 0.5984589997195217 Avg 0.5839135347337909 Std 0.016464238035052637 -- Generation 40 -- Min 0.3607047188667753 Max 0.6088092670356257 Avg 0.5889317219805015 Std 0.028414314364178087 -- Generation 50 -- Min 0.4230686374508467 Max 0.6400070936710415 Avg 0.602274417886205 Std 0.0298990504150429 -- Generation 60 -- Min 0.4480640681111269 Max 0.6470932915182803 Avg 0.6232717398988761 Std 0.029596421860579966 -- Generation 70 -- Min 0.4171727462327181 Max 0.6493801749410992 Avg 0.6294320286587737 Std 0.0391131724642311 -- Generation 80 -- Min 0.4328422166133518 Max 0.6521057972793524 Avg 0.6323655845541972 Std 0.0393118274181502 -- Generation 90 -- Min 0.3617352384006519 Max 0.6709694548810317 Avg 0.6319882460430489 Std 0.04966107933150533 -- Generation 100 -- Min 0.4667264414587405 Max 0.6726426060797273 Avg 0.6413956189750817 Std 0.042585666386423596 -- Generation 110 -- Min 0.36304023805600005 Max 0.6833436823952264 Avg 0.6483262286767635 Std 0.05778822624825239 -- Generation 120 -- Min 0.3080074645598925 Max 0.6833436823952264 Avg 0.6536146612178183 Std 0.057748158921729256 -- Generation 130 -- Min 0.3259230568946265 Max 0.6892505366770132 Avg 0.6599393687120841 Std 0.05724716409626732 -- Generation 140 -- Min 0.2089992887513812 Max 0.6892505366770132 Avg 0.6571686856682472 Std 0.0712560626225025 -- Generation 150 -- Min 0.4300009008236155 Max 0.6892505366770132 Avg 0.6620130493777716 Std 0.059406100780278866 -- Generation 160 -- Min 0.4155791394255807 Max 0.6896223203287687 Avg 0.6681980970614368 Std 0.04749190212851007 -- Generation 170 -- Min 0.4868558277310525 Max 0.6896223203287687 Avg 0.6670604454624147 Std 0.04899274912802978 -- Generation 180 -- Min 0.34318923460093903 Max 0.6896223203287687 Avg 0.6639033923811266 Std 0.060262655193800606 -- Generation 190 -- Min 0.34806487310065376 Max 0.6896546191289331 Avg 0.664557978299049 Std 0.06050310146505655 -- Generation 200 -- Min 0.45523121831277585 Max 0.6896546191289331 Avg 0.6765588227620545 Std 0.03520436967737252 -- Generation 210 -- Min 0.32153184383092576 Max 0.6896546191289331 Avg 0.6632692361181803 Std 0.06119200199693715 -- Generation 220 -- Min 0.2767514285251692 Max 0.6896546191289331 Avg 0.6580621653954605 Std 0.06332215976604517 -- Generation 230 -- Min 0.44929019162255984 Max 0.6896546191289331 Avg 0.674472120811069 Std 0.044548683969433296 -- Generation 240 -- Min 0.31828520865854637 Max 0.6896546191289331 Avg 0.6571185880014293 Std 0.0635487020448268 -- Generation 250 -- Min 0.4509334891929201 Max 0.6896546191289331 Avg 0.663198338422601 Std 0.045780888259429074 -- Generation 260 -- Min 0.2626734324457815 Max 0.6896546191289331 Avg 0.6626101651866102 Std 0.06910415694718146 -- Generation 270 -- Min 0.3121528927855567 Max 0.6896546191289331 Avg 0.657524100933189 Std 0.06332928356659438 -- Generation 280 -- Min 0.45036221646314306 Max 0.6896546191289331 Avg 0.6634849386355155 Std 0.05766822988719744 -- Generation 290 -- Min 0.47054143837323653 Max 0.6896546191289331 Avg 0.6588832673009156 Std 0.05105275221243746 -- Generation 300 -- Min 0.2644067468308942 Max 0.6896546191289331 Avg 0.6599049181544006 Std 0.07120931933294569 -- Generation 310 -- Min 0.1701371821268851 Max 0.6896546191289331 Avg 0.6550838922299659 Std 0.07595131456651337 -- Generation 320 -- Min 0.25291542343781315 Max 0.6896546191289331 Avg 0.6583225504186814 Std 0.06661072943500794 -- Generation 330 -- Min 0.2895766326757556 Max 0.6896546191289331 Avg 0.6464995392123442 Std 0.08179842750537597 -- Generation 340 -- Min 0.25146616921353426 Max 0.6896546191289331 Avg 0.6584115782396495 Std 0.076925440110221 -- Generation 350 -- Min 0.33818858097444293 Max 0.6896546191289331 Avg 0.6513482182398724 Std 0.07353616353813261 -- Generation 360 -- Min 0.44533449217530746 Max 0.6896546191289331 Avg 0.6702417678277477 Std 0.04393959568757941 -- Generation 370 -- Min 0.32584568949974513 Max 0.6896546191289331 Avg 0.6621870540719335 Std 0.06122048650018752 -- Generation 380 -- Min 0.33755761673205115 Max 0.6896546191289331 Avg 0.6622012094881792 Std 0.06681689958321009 -- Generation 390 -- Min 0.1994264375685726 Max 0.6896546191289331 Avg 0.6621558275241664 Std 0.07455768327440608 -- Generation 400 -- Min 0.32194433993865157 Max 0.6896546191289331 Avg 0.6604368494723499 Std 0.06851100214696922 -- Generation 410 -- Min 0.14527107007955636 Max 0.6896546191289331 Avg 0.6665790077920296 Std 0.06983391710833253 -- Generation 420 -- Min 0.5210482708057972 Max 0.6896546191289331 Avg 0.6755790226347881 Std 0.03635652863924082 -- Generation 430 -- Min 0.35190214844035356 Max 0.6896546191289331 Avg 0.663758132026876 Std 0.06432574887382994 -- Generation 440 -- Min 0.4839834041266915 Max 0.6896546191289331 Avg 0.6753277040111096 Std 0.03735240050848845 -- Generation 450 -- Min 0.3227571318367051 Max 0.6896546191289331 Avg 0.6553631185138531 Std 0.07915419426145935 -- Generation 460 -- Min 0.33249772079485373 Max 0.6896546191289331 Avg 0.6666690527681577 Std 0.05465380606160351 -- Generation 470 -- Min 0.38708490767763354 Max 0.6896546191289331 Avg 0.6686264662730287 Std 0.05147812750145551 -- Generation 480 -- Min 0.47326942897018176 Max 0.6896546191289331 Avg 0.6698066380848737 Std 0.05092257127936517 -- Generation 490 -- Min 0.42621796290821684 Max 0.6896546191289331 Avg 0.666597806511188 Std 0.053721589867832355 -- Generation 500 -- Min 0.32014270740618966 Max 0.6896546191289331 Avg 0.6498471749518215 Std 0.07581772990201557 -- Generation 510 -- Min 0.31110810202422223 Max 0.6896546191289331 Avg 0.66467766206294 Std 0.05984774192355037 -- Generation 520 -- Min 0.395439018448707 Max 0.6896546191289331 Avg 0.6603472472978424 Std 0.06432849215962619 -- Generation 530 -- Min 0.4524728260857648 Max 0.6896546191289331 Avg 0.6671109039438001 Std 0.05539643999909175 -- Generation 540 -- Min 0.46712311471774476 Max 0.6896546191289331 Avg 0.6706414617745589 Std 0.0444077913608192 -- Generation 550 -- Min 0.36393347992727976 Max 0.6896546191289331 Avg 0.6509655366039478 Std 0.07067747067117877 -- Generation 560 -- Min 0.44348997158569226 Max 0.6896546191289331 Avg 0.6637891816107946 Std 0.05393902038509029 -- Generation 570 -- Min 0.5061895564522949 Max 0.6896546191289331 Avg 0.6796371974420606 Std 0.029067255719685485 -- Generation 580 -- Min 0.28547357687094976 Max 0.6896546191289331 Avg 0.6635247977941298 Std 0.06672589839264328 -- Generation 590 -- Min 0.35665963955365104 Max 0.6896546191289331 Avg 0.6655870130319191 Std 0.060646794891084294 -- Generation 600 -- Min 0.3878331643301622 Max 0.6896546191289331 Avg 0.6617262147389589 Std 0.059977521228362043 -- Generation 610 -- Min 0.28300373260975537 Max 0.6896546191289331 Avg 0.6594744028191757 Std 0.07253350601440772 -- Generation 620 -- Min 0.4281408734887651 Max 0.6896546191289331 Avg 0.661011446058281 Std 0.05933804535576306 -- Generation 630 -- Min 0.44013513002619353 Max 0.6896546191289331 Avg 0.6679269304867214 Std 0.05051524656802595 -- Generation 640 -- Min 0.23366988644483547 Max 0.6896546191289331 Avg 0.6573041550117701 Std 0.0843144400264961 -- Generation 650 -- Min 0.3623770822355099 Max 0.6896546191289331 Avg 0.6577464245805852 Std 0.06715642631624219 -- Generation 660 -- Min 0.05987784065703788 Max 0.6896546191289331 Avg 0.6637144055496877 Std 0.0825755231381516 -- Generation 670 -- Min 0.5851396162193253 Max 0.6896546191289331 Avg 0.6814433691923454 Std 0.023668681203228684 -- Generation 680 -- Min 0.4576696842214477 Max 0.6896546191289331 Avg 0.6593299847058195 Std 0.06044590999138824 -- Generation 690 -- Min 0.34156560863377944 Max 0.6896546191289331 Avg 0.6640230698875252 Std 0.06763846669575654 -- Generation 700 -- Min 0.3965115200710733 Max 0.6896546191289331 Avg 0.6610166268267729 Std 0.059990461445610356 -- Generation 710 -- Min 0.4930059451655283 Max 0.6896546191289331 Avg 0.6684149475814608 Std 0.04816252519792346 -- Generation 720 -- Min 0.15856970242697596 Max 0.6896546191289331 Avg 0.6651538901288316 Std 0.07476974981964984 -- Generation 730 -- Min 0.3011498060638351 Max 0.6896546191289331 Avg 0.6694753505248948 Std 0.04963576770484161 -- Generation 740 -- Min 0.37652317516018874 Max 0.6896546191289331 Avg 0.6662449352738271 Std 0.06276101438416755 -- Generation 750 -- Min 0.4016692880111837 Max 0.6896546191289331 Avg 0.6662777486101686 Std 0.053812833173718454 -- Generation 760 -- Min 0.39473196497728863 Max 0.6896546191289331 Avg 0.6661887116942294 Std 0.04994777060567932 -- Generation 770 -- Min 0.38657120035014564 Max 0.6896546191289331 Avg 0.6668099470205897 Std 0.058921837896098 -- Generation 780 -- Min 0.29095182754573035 Max 0.6896546191289331 Avg 0.666645113588975 Std 0.05294965798639124 -- Generation 790 -- Min 0.2412845835290158 Max 0.6896546191289331 Avg 0.6613277790017134 Std 0.07594689948049112 -- Generation 800 -- Min 0.38205151202876264 Max 0.6896546191289331 Avg 0.6625905308779336 Std 0.05757810271615339 -- Generation 810 -- Min 0.29738816585816624 Max 0.6896546191289331 Avg 0.6644956289241328 Std 0.0651120094814529 -- Generation 820 -- Min 0.482651051751423 Max 0.6896546191289331 Avg 0.6679435234943324 Std 0.04670764209892475 -- Generation 830 -- Min 0.3756704856002366 Max 0.6896546191289331 Avg 0.6604065998017389 Std 0.06089883191286677 -- Generation 840 -- Min 0.19802494612251276 Max 0.6896546191289331 Avg 0.6636963193781112 Std 0.06812328165921143 -- Generation 850 -- Min 0.46199225940741256 Max 0.6896546191289331 Avg 0.6700322283223629 Std 0.04192281231021862 -- Generation 860 -- Min 0.499038908561708 Max 0.6896546191289331 Avg 0.6684141066202461 Std 0.043608357521896964 -- Generation 870 -- Min 0.5059723615335298 Max 0.6896546191289331 Avg 0.6726353104921583 Std 0.03833637580044363 -- Generation 880 -- Min 0.43397467218472446 Max 0.6896546191289331 Avg 0.6654151536366859 Std 0.060652549307173266 -- Generation 890 -- Min 0.33774553030075577 Max 0.6896546191289331 Avg 0.6630065133964247 Std 0.05778674123061321 -- Generation 900 -- Min 0.25462501036974217 Max 0.6896546191289331 Avg 0.6622848647338511 Std 0.07358680534281857 -- Generation 910 -- Min 0.38803023650862867 Max 0.6896546191289331 Avg 0.6683428307782358 Std 0.050695880455971135 -- Generation 920 -- Min 0.3227571318367051 Max 0.6896546191289331 Avg 0.6648984731801448 Std 0.058191517813705296 -- Generation 930 -- Min 0.3622495413671671 Max 0.6896546191289331 Avg 0.6706174448629431 Std 0.046301260267526144 -- Generation 940 -- Min 0.4007221729264126 Max 0.6896546191289331 Avg 0.6742719815336369 Std 0.041943806139848494 -- Generation 950 -- Min 0.46646847792428553 Max 0.6896546191289331 Avg 0.6683491570310482 Std 0.05180460256602216 -- Generation 960 -- Min 0.5305439601054889 Max 0.6896546191289331 Avg 0.6685616937439114 Std 0.03774058574415078 -- Generation 970 -- Min 0.39133963379662473 Max 0.6896546191289331 Avg 0.658894843390134 Std 0.06812599610053914 -- Generation 980 -- Min 0.39800584365966374 Max 0.6896546191289331 Avg 0.6677076914192688 Std 0.051672345467166265 -- Generation 990 -- Min 0.40740894953270723 Max 0.6896546191289331 Avg 0.6633587735122899 Std 0.05545322367533697 -- Generation 1000 -- Min 0.3155481483926803 Max 0.6896546191289331 Avg 0.6713812185382209 Std 0.052839988067478055 -- End of (successful) evolution -- Fitness of the best solution is: 0.6897 Score components in the best solution: #####Begin##### D6HawkinsES D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPS GCSDG GCSHRot GPLPSCHO OECSRB OECSLipo OECSHB OECCG4LigDesolvHB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.69 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 35.80 EF of the best solution in a fraction of screening data of 0.05: 9.28 EF of the best solution in a fraction of screening data of 0.1: 5.15 BEDROC of the best solution for alpha equals to 160.9: 0.69 BEDROC of the best solution for alpha equals to 32.2: 0.49 BEDROC of the best solution for alpha equals to 16.1: 0.50 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.69 Std BEDROC for alpha 160.9 in bootstrap: 0.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 35.95 Std EF for fraction of size 0.01 in bootstrap: 3.96 Mean EF for fraction of size 0.05 in bootstrap: 9.32 Std EF for fraction of size 0.05 in bootstrap: 1.01 Mean EF for fraction of size 0.1 in bootstrap: 5.19 Std EF for fraction of size 0.1 in bootstrap: 0.50 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.69 Std BEDROC for alpha 160.9 in bootstrap: 0.05 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.49 Std BEDROC for alpha 32.2 in bootstrap: 0.05 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.51 Std BEDROC for alpha 16.1 in bootstrap: 0.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Best performing scoring function or component. Performance anlyses include bootstrap cross-validation results: Best individual scoring functions for Alpha=160.9 is OEChemgauss3. BEDROC is: 0.50 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.49 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.07 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 OECCG3Steric. EF: 23.87 Mean EF for fraction of size 0.01 in bootstrap of best function: 22.46 Std EF for fraction of size 0.01 in bootstrap of best function: 3.59 Best individual scoring functions for fraction of screened data 0.05 is GPLPSCHO. EF: 9.49 Mean EF for fraction of size 0.05 in bootstrap of best function: 9.42 Std EF for fraction of size 0.05 in bootstrap of best function: 0.96 Best individual scoring functions for fraction of screened data 0.1 is GPLPSCHO. EF: 6.56 Mean EF for fraction of size 0.1 in bootstrap of best function: 4.78 Std EF for fraction of size 0.1 in bootstrap of best function: 0.49 Best individual scoring functions for Alpha=160.9 is OEChemgauss3. BEDROC is: 0.50 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.49 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.07 Best individual scoring functions for Alpha=32.2 is GPLPSCHO. BEDROC is: 0.44 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.41 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=16.1 is GPLPSCHO. BEDROC is: 0.52 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.44 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: BEDROC of all functions combination for alpha equals to 160.9: 0.27 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 12.93 EF of all functions combination at a fraction of screening data of 0.05: 4.44 EF of all functions combination at a fraction of screening data of 0.1: 3.33 BEDROC of all functions combination for alpha equals to 160.9: 0.27 BEDROC of all functions combination for alpha equals to 32.2: 0.23 BEDROC of all functions combination for alpha equals to 16.1: 0.27 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 54.70 Maximum EF at a fraction of screening data of 0.05: 19.78 Maximum EF at a fraction of screening data of 0.1: 9.89 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 100.95