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 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 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 GCSSHB correlated with rankings of scores: GPLPSHB 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 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 :27 Number of rankings not correlated :54 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSSLipo GCSHRot 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 0.2515744880247366 Max 0.35864575327911463 Avg 0.32527498389115345 Std 0.017753150114182423 -- Generation 20 -- Min 0.3086350409054652 Max 0.4066340181770215 Avg 0.3823783418882342 Std 0.014127712253758744 -- Generation 30 -- Min 0.3199777078799766 Max 0.41322180439144657 Avg 0.3968361580766777 Std 0.01615278017819947 -- Generation 40 -- Min 0.3642590252250002 Max 0.4214671193244658 Avg 0.4166083859073096 Std 0.011140777528129366 -- Generation 50 -- Min 0.3702236982447893 Max 0.42431950546520325 Avg 0.4168356988240972 Std 0.010402853659628196 -- Generation 60 -- Min 0.32826413293333706 Max 0.42646930362499946 Avg 0.4161658107352515 Std 0.017431935706630913 -- Generation 70 -- Min 0.3332373474858119 Max 0.42646930362499946 Avg 0.418071902308567 Std 0.01695532058770229 -- Generation 80 -- Min 0.3384132333568935 Max 0.42646930362499946 Avg 0.4218595154207292 Std 0.012722195974032553 -- Generation 90 -- Min 0.36947610885928 Max 0.42646930362499946 Avg 0.4231505253195851 Std 0.009887916047239622 -- Generation 100 -- Min 0.3683257139315277 Max 0.42646930362499946 Avg 0.4206700771978338 Std 0.011640633717992493 -- Generation 110 -- Min 0.3546832957909982 Max 0.42646930362499946 Avg 0.4198576365446886 Std 0.014699245450214013 -- Generation 120 -- Min 0.35788671052493704 Max 0.42646930362499946 Avg 0.42102763112863995 Std 0.01280771193576225 -- Generation 130 -- Min 0.3627296107220024 Max 0.42646930362499946 Avg 0.4189006940062259 Std 0.014996530206441584 -- Generation 140 -- Min 0.3615552701755451 Max 0.42646930362499946 Avg 0.42033331093580645 Std 0.013012054428442391 -- Generation 150 -- Min 0.3049883700696882 Max 0.42646930362499946 Avg 0.41923195177728234 Std 0.017979796209012407 -- Generation 160 -- Min 0.36444570250043146 Max 0.42646930362499946 Avg 0.42017577862341327 Std 0.013270463807537191 -- Generation 170 -- Min 0.3667511673795327 Max 0.42646930362499946 Avg 0.42025520406911576 Std 0.012925305733106065 -- Generation 180 -- Min 0.36584892428457194 Max 0.42646930362499946 Avg 0.42134267003818565 Std 0.011679659992234635 -- Generation 190 -- Min 0.37367129368913843 Max 0.42646930362499946 Avg 0.4211991474212264 Std 0.012177693091033502 -- Generation 200 -- Min 0.36849888846740025 Max 0.42646930362499946 Avg 0.4191334245255253 Std 0.01285224921329277 -- Generation 210 -- Min 0.39013690367948023 Max 0.42646930362499946 Avg 0.42451288915257196 Std 0.006390634297662143 -- Generation 220 -- Min 0.3763251390283973 Max 0.42646930362499946 Avg 0.42058119797881005 Std 0.012334836876109574 -- Generation 230 -- Min 0.35131228178211765 Max 0.42646930362499946 Avg 0.4216498154595 Std 0.012152454101130717 -- Generation 240 -- Min 0.331855130876693 Max 0.42646930362499946 Avg 0.4208017442504712 Std 0.01551125969855774 -- Generation 250 -- Min 0.3352620543271736 Max 0.42646930362499946 Avg 0.41932362353850633 Std 0.014328149906193853 -- Generation 260 -- Min 0.35853220518864104 Max 0.42646930362499946 Avg 0.42059490614346035 Std 0.012543769940317756 -- Generation 270 -- Min 0.34395978054348275 Max 0.42646930362499946 Avg 0.41875971532985246 Std 0.016361784850193576 -- Generation 280 -- Min 0.36822884912610826 Max 0.42646930362499946 Avg 0.4206677457765148 Std 0.01265651798963575 -- Generation 290 -- Min 0.36075000116494266 Max 0.42646930362499946 Avg 0.4191542747062953 Std 0.015611053091743723 -- Generation 300 -- Min 0.3723043894455363 Max 0.42646930362499946 Avg 0.4185860971736629 Std 0.013318617021935547 -- Generation 310 -- Min 0.361573432326654 Max 0.42646930362499946 Avg 0.4201898951111118 Std 0.013100402032791331 -- Generation 320 -- Min 0.3754984553024717 Max 0.42646930362499946 Avg 0.4212151613951598 Std 0.011122104154199734 -- Generation 330 -- Min 0.3436070427681091 Max 0.42646930362499946 Avg 0.4209850838249116 Std 0.014244752379702592 -- Generation 340 -- Min 0.35132575040638336 Max 0.42646930362499946 Avg 0.4207697100090824 Std 0.013369879430509235 -- Generation 350 -- Min 0.3256515352781712 Max 0.42646930362499946 Avg 0.42140680114589635 Std 0.015437866713886136 -- Generation 360 -- Min 0.35644318482347886 Max 0.42646930362499946 Avg 0.4191083108251512 Std 0.015472998319577439 -- Generation 370 -- Min 0.3265795846476346 Max 0.42646930362499946 Avg 0.41867689230541977 Std 0.01829621465186878 -- Generation 380 -- Min 0.35769537384759276 Max 0.42646930362499946 Avg 0.42269635137775957 Std 0.01182933736248902 -- Generation 390 -- Min 0.33837325568075294 Max 0.42646930362499946 Avg 0.41938372616209674 Std 0.01578073038304572 -- Generation 400 -- Min 0.35515033201074725 Max 0.42646930362499946 Avg 0.4211303516538918 Std 0.013315866572024477 -- Generation 410 -- Min 0.3552454922718879 Max 0.42646930362499946 Avg 0.4197736127429747 Std 0.015113255052540717 -- Generation 420 -- Min 0.3665722019538764 Max 0.42646930362499946 Avg 0.4207040189171849 Std 0.013613905712592073 -- Generation 430 -- Min 0.31166116125425025 Max 0.42646930362499946 Avg 0.4176262219081803 Std 0.018619602031476716 -- Generation 440 -- Min 0.32230214968915233 Max 0.42646930362499946 Avg 0.4199103962023157 Std 0.016941568763450415 -- Generation 450 -- Min 0.34204974319404324 Max 0.42646930362499946 Avg 0.4187300637545577 Std 0.017336453581166898 -- Generation 460 -- Min 0.3817858635145625 Max 0.42646930362499946 Avg 0.42244271083339263 Std 0.010196578865963878 -- Generation 470 -- Min 0.3266719147156176 Max 0.42646930362499946 Avg 0.4188589054304086 Std 0.017274469515644847 -- Generation 480 -- Min 0.3482558345246228 Max 0.42646930362499946 Avg 0.41942683804748415 Std 0.015676751784188227 -- Generation 490 -- Min 0.3648269033701176 Max 0.42646930362499946 Avg 0.41970077686330676 Std 0.013259783787628699 -- Generation 500 -- Min 0.3300637545288166 Max 0.42646930362499946 Avg 0.41916785121594835 Std 0.018128804104376044 -- Generation 510 -- Min 0.3253951146629107 Max 0.42646930362499946 Avg 0.42018422791619625 Std 0.014409580122515857 -- Generation 520 -- Min 0.3669169494358725 Max 0.42646930362499946 Avg 0.4204511263803608 Std 0.012025056035984978 -- Generation 530 -- Min 0.34412849534941203 Max 0.42646930362499946 Avg 0.4222339098605347 Std 0.011895890017182054 -- Generation 540 -- Min 0.34193173645833996 Max 0.42646930362499946 Avg 0.4204584186145873 Std 0.014770524255030401 -- Generation 550 -- Min 0.3563648345576144 Max 0.42646930362499946 Avg 0.42204342115055726 Std 0.012073636382577647 -- Generation 560 -- Min 0.31241679435127456 Max 0.42646930362499946 Avg 0.4182738047028964 Std 0.017813601357335923 -- Generation 570 -- Min 0.3321458553109586 Max 0.42646930362499946 Avg 0.41725078614236766 Std 0.01835064817196663 -- Generation 580 -- Min 0.36110560794926794 Max 0.42646930362499946 Avg 0.4213098815973295 Std 0.013799377082924192 -- Generation 590 -- Min 0.3689707990351063 Max 0.42646930362499946 Avg 0.4228699545683536 Std 0.009818633708564981 -- Generation 600 -- Min 0.3479585375330634 Max 0.42646930362499946 Avg 0.41865082941111476 Std 0.016749434999790546 -- Generation 610 -- Min 0.3535032842424631 Max 0.42646930362499946 Avg 0.42129220476006224 Std 0.013431145317145957 -- Generation 620 -- Min 0.3461541299195193 Max 0.42646930362499946 Avg 0.4189822203663467 Std 0.01519137187943921 -- Generation 630 -- Min 0.33753866445584063 Max 0.42646930362499946 Avg 0.41911783695639365 Std 0.016679288478999164 -- Generation 640 -- Min 0.3910993488425731 Max 0.42646930362499946 Avg 0.42286595905461766 Std 0.008162491944603221 -- Generation 650 -- Min 0.3601376173892869 Max 0.42646930362499946 Avg 0.4198480796837991 Std 0.014735427996716807 -- Generation 660 -- Min 0.31276765262112016 Max 0.42646930362499946 Avg 0.4207543601605982 Std 0.016493059428441155 -- Generation 670 -- Min 0.3328204609931367 Max 0.42646930362499946 Avg 0.41647525004598757 Std 0.019584721097791656 -- Generation 680 -- Min 0.32834776199310073 Max 0.42646930362499946 Avg 0.42221711949576135 Std 0.012768979265314255 -- Generation 690 -- Min 0.3800526678444641 Max 0.42646930362499946 Avg 0.42276212534389424 Std 0.009723459812553195 -- Generation 700 -- Min 0.3605821549002825 Max 0.42646930362499946 Avg 0.4196532366567418 Std 0.013212312535262442 -- Generation 710 -- Min 0.35619667008510847 Max 0.42646930362499946 Avg 0.4178521351697803 Std 0.016293965116836208 -- Generation 720 -- Min 0.3357603789955138 Max 0.42646930362499946 Avg 0.4193177477955949 Std 0.017004262247298722 -- Generation 730 -- Min 0.34446880708372163 Max 0.42646930362499946 Avg 0.4194242547736686 Std 0.01463813995309937 -- Generation 740 -- Min 0.30335913766732625 Max 0.42646930362499946 Avg 0.41967759506235813 Std 0.017039064282664166 -- Generation 750 -- Min 0.3831913612548436 Max 0.42646930362499946 Avg 0.42111763501333327 Std 0.01021137059387581 -- Generation 760 -- Min 0.35828697608541954 Max 0.42646930362499946 Avg 0.42109677151448843 Std 0.012816208328134779 -- Generation 770 -- Min 0.37228124196425766 Max 0.42646930362499946 Avg 0.4202308828800866 Std 0.012725932575347433 -- Generation 780 -- Min 0.3765857871446565 Max 0.42646930362499946 Avg 0.42065434669632146 Std 0.012701394840691303 -- Generation 790 -- Min 0.3687847919855444 Max 0.42646930362499946 Avg 0.4202950709535701 Std 0.013618339319136585 -- Generation 800 -- Min 0.3659125742826938 Max 0.42646930362499946 Avg 0.42147845531437417 Std 0.011406508687922017 -- Generation 810 -- Min 0.2647618889272596 Max 0.42646930362499946 Avg 0.4190849096149503 Std 0.0203311343885814 -- Generation 820 -- Min 0.3477133483086439 Max 0.42646930362499946 Avg 0.4194445964627139 Std 0.015390517555290414 -- Generation 830 -- Min 0.3602488266037657 Max 0.42646930362499946 Avg 0.4191099171056571 Std 0.016446783372478343 -- Generation 840 -- Min 0.34965590613347775 Max 0.42646930362499946 Avg 0.4221110150475392 Std 0.012640238067695566 -- Generation 850 -- Min 0.3507390302482222 Max 0.42646930362499946 Avg 0.41672562293167364 Std 0.01604418443655156 -- Generation 860 -- Min 0.3341566364215692 Max 0.42646930362499946 Avg 0.4216235892405005 Std 0.014284677289409735 -- Generation 870 -- Min 0.35347022152733865 Max 0.42646930362499946 Avg 0.4200186897379208 Std 0.015805689932078374 -- Generation 880 -- Min 0.34605279015879803 Max 0.42646930362499946 Avg 0.41973726913791576 Std 0.015101034434879744 -- Generation 890 -- Min 0.35342527401146295 Max 0.42646930362499946 Avg 0.4218046632430707 Std 0.011849960760724854 -- Generation 900 -- Min 0.31257319820998203 Max 0.42646930362499946 Avg 0.4205850939718414 Std 0.016822273592744855 -- Generation 910 -- Min 0.3413793160114863 Max 0.42646930362499946 Avg 0.41712853663464794 Std 0.01861185734629633 -- Generation 920 -- Min 0.3266283662219801 Max 0.42646930362499946 Avg 0.4200308719623909 Std 0.015059979501740319 -- Generation 930 -- Min 0.3391063899597303 Max 0.42646930362499946 Avg 0.42011491247511656 Std 0.01713707592723896 -- Generation 940 -- Min 0.31401457256219395 Max 0.42646930362499946 Avg 0.4205823832533379 Std 0.01699537083156997 -- Generation 950 -- Min 0.3399912477814123 Max 0.42646930362499946 Avg 0.41847012837715886 Std 0.01566780926649693 -- Generation 960 -- Min 0.3328741877163599 Max 0.42646930362499946 Avg 0.4191602932002065 Std 0.01451593396624646 -- Generation 970 -- Min 0.3490503818238931 Max 0.42646930362499946 Avg 0.4200320055383142 Std 0.015437543177639264 -- Generation 980 -- Min 0.3292673318048914 Max 0.42646930362499946 Avg 0.42121834389319657 Std 0.014864288435515493 -- Generation 990 -- Min 0.3275962221134343 Max 0.42646930362499946 Avg 0.42062582766671897 Std 0.014841137973319162 -- Generation 1000 -- Min 0.3467017602662097 Max 0.42646930362499946 Avg 0.42170466049666816 Std 0.013284911015901839 -- End of (successful) evolution -- Fitness of the best solution is: 0.4265 Score components in the best solution: #####Begin##### Dock35 D6GridES D6HawkinsES D6HawkinsGB D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASAComPhobic D6SASAPhobic D6SASAComPhilic GGSSHBExt GGSSVDWExt GPLPDETors OECCG3Don OECCG4ProDesolv OECCG4LigDesolvHB OEPLPHB OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.43 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 20.58 EF of the best solution in a fraction of screening data of 0.05: 5.92 EF of the best solution in a fraction of screening data of 0.1: 3.86 BEDROC of the best solution for alpha equals to 160.9: 0.43 BEDROC of the best solution for alpha equals to 32.2: 0.31 BEDROC of the best solution for alpha equals to 16.1: 0.35 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.43 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: 20.49 Std EF for fraction of size 0.01 in bootstrap: 1.94 Mean EF for fraction of size 0.05 in bootstrap: 5.92 Std EF for fraction of size 0.05 in bootstrap: 0.48 Mean EF for fraction of size 0.1 in bootstrap: 3.86 Std EF for fraction of size 0.1 in bootstrap: 0.26 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.43 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.31 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.35 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 Alpha=160.9 is OEChemgauss4. BEDROC is: 0.18 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.18 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 OECCG4LigDesolvHB. EF: 9.25 Mean EF for fraction of size 0.01 in bootstrap of best function: 9.29 Std EF for fraction of size 0.01 in bootstrap of best function: 1.57 Best individual scoring functions for fraction of screened data 0.05 is GPLPSCHO. EF: 4.01 Mean EF for fraction of size 0.05 in bootstrap of best function: 4.01 Std EF for fraction of size 0.05 in bootstrap of best function: 0.44 Best individual scoring functions for fraction of screened data 0.1 is Dock35. EF: 3.05 Mean EF for fraction of size 0.1 in bootstrap of best function: 3.07 Std EF for fraction of size 0.1 in bootstrap of best function: 0.26 Best individual scoring functions for Alpha=160.9 is OEChemgauss4. BEDROC is: 0.18 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.18 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.03 Best individual scoring functions for Alpha=32.2 is OEChemgauss4. BEDROC is: 0.18 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.18 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is OEChemgauss4. BEDROC is: 0.24 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.24 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: 0.21 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 10.44 EF of all functions combination at a fraction of screening data of 0.05: 5.27 EF of all functions combination at a fraction of screening data of 0.1: 3.77 BEDROC of all functions combination for alpha equals to 160.9: 0.21 BEDROC of all functions combination for alpha equals to 32.2: 0.23 BEDROC of all functions combination for alpha equals to 16.1: 0.30 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 55.77 Maximum EF at a fraction of screening data of 0.05: 19.93 Maximum EF at a fraction of screening data of 0.1: 9.97 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 554.53