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 D6SASAPercPhobicExpo Ranking of score D6SASAComLigTot correlated with rankings of scores: D6SASAComPhobic 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 GCSSLipo correlated with rankings of scores: OECSLipo 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 :25 Number of rankings not correlated :56 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSHB GCSHRot GCSDeClash 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 28.378737541528242 Max 47.79576849099493 Avg 39.73023255813953 Std 3.5313874924496624 -- Generation 20 -- Min 32.85959083755902 Max 51.52981290435391 Avg 46.48138485749258 Std 2.7114819493790785 -- Generation 30 -- Min 40.32767966427697 Max 53.023430669697504 Avg 50.19302500437146 Std 2.794891709889969 -- Generation 40 -- Min 37.34044413358979 Max 53.023430669697504 Avg 51.48500437139362 Std 3.282256899635495 -- Generation 50 -- Min 32.11278195488722 Max 53.023430669697504 Avg 51.36551495016612 Std 4.009995146041149 -- Generation 60 -- Min 36.59363525091799 Max 53.023430669697504 Avg 51.09666375240428 Std 3.98432162615026 -- Generation 70 -- Min 32.11278195488722 Max 53.023430669697504 Avg 51.477536282566895 Std 3.416199666486163 -- Generation 80 -- Min 35.1000174855744 Max 53.023430669697504 Avg 51.97789823395699 Std 2.8535527339920352 -- Generation 90 -- Min 37.34044413358979 Max 53.023430669697504 Avg 51.514876726700486 Std 3.1525243551118503 -- Generation 100 -- Min 38.83406189893338 Max 53.023430669697504 Avg 51.552217170834076 Std 3.098050937025558 -- Generation 110 -- Min 34.353208602902605 Max 53.023430669697504 Avg 51.18628081832491 Std 3.7331780145414615 -- Generation 120 -- Min 33.60639972023081 Max 53.023430669697504 Avg 51.417791571953146 Std 3.651544159569548 -- Generation 130 -- Min 38.08725301626159 Max 53.023430669697504 Avg 52.037642944570756 Std 2.7253510929766054 -- Generation 140 -- Min 37.34044413358979 Max 53.023430669697504 Avg 51.0219828641371 Std 3.4642273798550245 -- Generation 150 -- Min 29.87235530687183 Max 53.023430669697504 Avg 51.46260010491347 Std 3.8358578956463156 -- Generation 160 -- Min 38.08725301626159 Max 53.023430669697504 Avg 51.432727749606585 Std 3.10021047230338 -- Generation 170 -- Min 29.87235530687183 Max 53.7702395523693 Avg 51.47753628256689 Std 4.295618466450289 -- Generation 180 -- Min 29.87235530687183 Max 53.7702395523693 Avg 50.86515299877599 Std 4.676830629229194 -- Generation 190 -- Min 35.1000174855744 Max 53.7702395523693 Avg 52.26168560937228 Std 3.534513187515686 -- Generation 200 -- Min 34.353208602902605 Max 53.7702395523693 Avg 51.58208952614093 Std 4.478680800208165 -- Generation 210 -- Min 34.353208602902605 Max 53.7702395523693 Avg 52.1123238328379 Std 3.9440843011366695 -- Generation 220 -- Min 36.59363525091799 Max 54.51704843504109 Avg 52.37370694177304 Std 3.3442615422526107 -- Generation 230 -- Min 32.11278195488722 Max 54.51704843504109 Avg 52.16460045462493 Std 4.328110245747236 -- Generation 240 -- Min 33.60639972023081 Max 54.51704843504109 Avg 52.620153873054726 Std 3.653139905694703 -- Generation 250 -- Min 35.1000174855744 Max 55.26385731771289 Avg 53.464047910473816 Std 2.9818068985148316 -- Generation 260 -- Min 32.11278195488722 Max 55.26385731771289 Avg 52.61268578422796 Std 5.251479136789323 -- Generation 270 -- Min 32.85959083755902 Max 55.26385731771289 Avg 53.00102640321728 Std 5.117090649348828 -- Generation 280 -- Min 32.11278195488722 Max 56.010666200384684 Avg 53.56113306522115 Std 4.432145561973827 -- Generation 290 -- Min 33.60639972023081 Max 56.010666200384684 Avg 53.68062248644864 Std 4.75299119447575 -- Generation 300 -- Min 32.85959083755902 Max 56.010666200384684 Avg 54.39009092498684 Std 4.454707160226691 -- Generation 310 -- Min 39.58087078160518 Max 56.757475083056484 Avg 54.44236754677386 Std 3.938310644969636 -- Generation 320 -- Min 35.1000174855744 Max 56.757475083056484 Avg 55.24892114005938 Std 4.045168057442405 -- Generation 330 -- Min 31.36597307221542 Max 56.757475083056484 Avg 54.89045287637691 Std 5.257980054523869 -- Generation 340 -- Min 38.83406189893338 Max 56.757475083056484 Avg 55.002474208777706 Std 3.8406239672309197 -- Generation 350 -- Min 32.85959083755902 Max 56.757475083056484 Avg 54.89792096520364 Std 4.418805745452226 -- Generation 360 -- Min 33.60639972023081 Max 56.757475083056484 Avg 54.390090924986836 Std 4.5476368747108 -- Generation 370 -- Min 38.83406189893338 Max 56.757475083056484 Avg 55.03234656408456 Std 4.188386255385799 -- Generation 380 -- Min 40.32767966427697 Max 56.757475083056484 Avg 54.629069767441806 Std 4.095039872073109 -- Generation 390 -- Min 36.59363525091799 Max 56.757475083056484 Avg 54.405027102640254 Std 5.053391444133796 -- Generation 400 -- Min 39.58087078160518 Max 56.757475083056484 Avg 55.54764469312809 Std 3.0035832539949667 -- Generation 410 -- Min 35.8468263682462 Max 56.757475083056484 Avg 54.8755166987235 Std 4.165399767220625 -- Generation 420 -- Min 34.353208602902605 Max 56.757475083056484 Avg 54.770963455149456 Std 3.8287632146216155 -- Generation 430 -- Min 35.1000174855744 Max 56.757475083056484 Avg 54.53945270152118 Std 5.088673745671614 -- Generation 440 -- Min 32.11278195488722 Max 56.757475083056484 Avg 53.80011190767611 Std 5.780821757853028 -- Generation 450 -- Min 29.125546424200035 Max 56.757475083056484 Avg 54.50958034621431 Std 5.514762649227731 -- Generation 460 -- Min 43.31491519496416 Max 56.757475083056484 Avg 55.51030424899451 Std 3.0281327505329347 -- Generation 470 -- Min 36.59363525091799 Max 56.757475083056484 Avg 55.12196363000519 Std 3.785510800752679 -- Generation 480 -- Min 40.32767966427697 Max 56.757475083056484 Avg 55.49536807134108 Std 3.1872119773370113 -- Generation 490 -- Min 32.11278195488722 Max 56.757475083056484 Avg 55.032346564084555 Std 4.338818213632837 -- Generation 500 -- Min 27.631928658856445 Max 56.757475083056484 Avg 53.538728798741 Std 5.822901950630092 -- Generation 510 -- Min 41.07448854694877 Max 56.757475083056484 Avg 54.43489945794714 Std 4.25863795549753 -- Generation 520 -- Min 38.83406189893338 Max 56.757475083056484 Avg 54.65894212274868 Std 3.927242047137086 -- Generation 530 -- Min 35.1000174855744 Max 56.757475083056484 Avg 55.11449554117846 Std 3.8094573968384227 -- Generation 540 -- Min 38.83406189893338 Max 56.757475083056484 Avg 55.00247420877769 Std 3.9887914651841156 -- Generation 550 -- Min 36.59363525091799 Max 56.757475083056484 Avg 54.85311243224332 Std 4.319080574420237 -- Generation 560 -- Min 31.36597307221542 Max 56.757475083056484 Avg 54.95766567581739 Std 4.373897115035679 -- Generation 570 -- Min 35.1000174855744 Max 56.757475083056484 Avg 54.98753803112425 Std 4.176331286451856 -- Generation 580 -- Min 33.60639972023081 Max 56.757475083056484 Avg 53.51632453226083 Std 5.7955641303742 -- Generation 590 -- Min 34.353208602902605 Max 56.757475083056484 Avg 53.35949466689976 Std 5.479129683246465 -- Generation 600 -- Min 35.8468263682462 Max 56.757475083056484 Avg 54.472239902080716 Std 4.500501080796055 -- Generation 610 -- Min 39.58087078160518 Max 56.757475083056484 Avg 54.53945270152118 Std 4.379453100873366 -- Generation 620 -- Min 32.85959083755902 Max 56.757475083056484 Avg 53.88972897359671 Std 5.241215194483742 -- Generation 630 -- Min 32.11278195488722 Max 56.757475083056484 Avg 53.80757999650284 Std 5.753216130633565 -- Generation 640 -- Min 34.353208602902605 Max 56.757475083056484 Avg 54.61413358978836 Std 4.620152331347767 -- Generation 650 -- Min 33.60639972023081 Max 56.757475083056484 Avg 54.995006119950965 Std 4.2738352742518995 -- Generation 660 -- Min 31.36597307221542 Max 56.757475083056484 Avg 54.95766567581739 Std 4.155499904794105 -- Generation 670 -- Min 32.85959083755902 Max 56.757475083056484 Avg 54.248197237279186 Std 4.971212296322007 -- Generation 680 -- Min 35.1000174855744 Max 56.757475083056484 Avg 55.054750830564736 Std 4.187567244255755 -- Generation 690 -- Min 38.08725301626159 Max 56.757475083056484 Avg 54.98753803112425 Std 4.036438106708392 -- Generation 700 -- Min 30.61916418954363 Max 56.757475083056484 Avg 54.21085679314559 Std 4.98530030762184 -- Generation 710 -- Min 32.11278195488722 Max 56.757475083056484 Avg 53.77770764119596 Std 5.7270990639498205 -- Generation 720 -- Min 24.644693128169262 Max 56.757475083056484 Avg 54.58426123448148 Std 5.529508327277514 -- Generation 730 -- Min 35.1000174855744 Max 56.757475083056484 Avg 54.44983563560056 Std 5.330243440345891 -- Generation 740 -- Min 38.83406189893338 Max 56.757475083056484 Avg 55.04728274173801 Std 3.8434111203915107 -- Generation 750 -- Min 34.353208602902605 Max 56.757475083056484 Avg 53.92706941773034 Std 4.764728461650669 -- Generation 760 -- Min 31.36597307221542 Max 56.757475083056484 Avg 54.90538905403036 Std 4.8057369201100535 -- Generation 770 -- Min 35.1000174855744 Max 56.757475083056484 Avg 54.46477181325401 Std 4.8008311477229615 -- Generation 780 -- Min 36.59363525091799 Max 56.757475083056484 Avg 54.293005770239496 Std 4.63442901161754 -- Generation 790 -- Min 37.34044413358979 Max 56.757475083056484 Avg 55.906112956810546 Std 2.962902477863446 -- Generation 800 -- Min 37.34044413358979 Max 56.757475083056484 Avg 55.02487847525785 Std 4.453235832622796 -- Generation 810 -- Min 38.08725301626159 Max 56.757475083056484 Avg 54.93526140933723 Std 4.017970598437283 -- Generation 820 -- Min 35.8468263682462 Max 56.757475083056484 Avg 54.367686658506685 Std 4.870888830376814 -- Generation 830 -- Min 41.821297429620564 Max 56.757475083056484 Avg 55.189176429445645 Std 3.6195200213585657 -- Generation 840 -- Min 46.30215072565134 Max 56.757475083056484 Avg 55.64472984787544 Std 2.809222642487884 -- Generation 850 -- Min 35.1000174855744 Max 56.757475083056484 Avg 54.30794194789292 Std 5.078388261277551 -- Generation 860 -- Min 27.631928658856445 Max 56.757475083056484 Avg 53.94947368421046 Std 5.2031949394322945 -- Generation 870 -- Min 37.34044413358979 Max 56.757475083056484 Avg 54.64400594509523 Std 4.608549083113801 -- Generation 880 -- Min 30.61916418954363 Max 56.757475083056484 Avg 54.90538905403037 Std 4.315340637454097 -- Generation 890 -- Min 38.83406189893338 Max 56.757475083056484 Avg 55.47296380486091 Std 3.262247212537878 -- Generation 900 -- Min 29.87235530687183 Max 56.757475083056484 Avg 53.449111732820356 Std 6.206386210969828 -- Generation 910 -- Min 43.31491519496416 Max 56.757475083056484 Avg 55.29372967301969 Std 3.3044415434542906 -- Generation 920 -- Min 32.85959083755902 Max 56.757475083056484 Avg 54.2556653261059 Std 5.449530479925428 -- Generation 930 -- Min 42.56810631229236 Max 56.757475083056484 Avg 55.12196363000517 Std 3.518246686530947 -- Generation 940 -- Min 35.1000174855744 Max 56.757475083056484 Avg 54.61413358978837 Std 4.331047274190689 -- Generation 950 -- Min 32.85959083755902 Max 56.757475083056484 Avg 54.248197237279186 Std 5.068978700669481 -- Generation 960 -- Min 32.11278195488722 Max 56.757475083056484 Avg 54.28553768141276 Std 5.821944061609335 -- Generation 970 -- Min 40.32767966427697 Max 56.757475083056484 Avg 54.94272949816394 Std 4.2156749555061745 -- Generation 980 -- Min 38.08725301626159 Max 56.757475083056484 Avg 55.15183598531203 Std 3.875319308282496 -- Generation 990 -- Min 39.58087078160518 Max 56.757475083056484 Avg 54.96513376464411 Std 3.8269856676061136 -- Generation 1000 -- Min 38.08725301626159 Max 56.757475083056484 Avg 54.22579297079904 Std 4.870768602440907 -- End of (successful) evolution -- Fitness of the best solution is: 56.7575 Score components in the best solution: #####Begin##### D6GridES D6SASAPhilic D6SASAPercOtherExpo D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSHRot GGSSHBExt GGSSVDWExt GPLPNoSimplex GPLPSCHO OECSLipo OECCG4ProDesolv OEPLP OEPLPNonPolar OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 56.76 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 56.76 EF of the best solution in a fraction of screening data of 0.05: 15.31 EF of the best solution in a fraction of screening data of 0.1: 8.56 BEDROC of the best solution for alpha equals to 160.9: 0.83 BEDROC of the best solution for alpha equals to 32.2: 0.76 BEDROC of the best solution for alpha equals to 16.1: 0.79 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 55.32 Std EF for fraction of size 0.01 in bootstrap: 2.92 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 55.32 Std EF for fraction of size 0.01 in bootstrap: 2.92 Mean EF for fraction of size 0.05 in bootstrap: 15.34 Std EF for fraction of size 0.05 in bootstrap: 0.69 Mean EF for fraction of size 0.1 in bootstrap: 8.55 Std EF for fraction of size 0.1 in bootstrap: 0.30 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.83 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.76 Std BEDROC for alpha 32.2 in bootstrap: 0.03 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.79 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 fraction of screened data 0.01 is GCSNoSimplex. EF is: 34.35 Mean EF for fraction of size 0.01 in bootstrap of best function: 33.74 Std EF for fraction of size 0.01 in bootstrap of best function: 3.21 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 GCSNoSimplex. EF: 34.35 Mean EF for fraction of size 0.01 in bootstrap of best function: 33.74 Std EF for fraction of size 0.01 in bootstrap of best function: 3.21 Best individual scoring functions for fraction of screened data 0.05 is GCSDG. EF: 14.41 Mean EF for fraction of size 0.05 in bootstrap of best function: 14.43 Std EF for fraction of size 0.05 in bootstrap of best function: 0.77 Best individual scoring functions for fraction of screened data 0.1 is OEChemScore. EF: 8.56 Mean EF for fraction of size 0.1 in bootstrap of best function: 8.57 Std EF for fraction of size 0.1 in bootstrap of best function: 0.30 Best individual scoring functions for Alpha=160.9 is GASPS. BEDROC is: 0.58 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.57 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.05 Best individual scoring functions for Alpha=32.2 is OEChemScore. BEDROC is: 0.63 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.63 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.03 Best individual scoring functions for Alpha=16.1 is OEChemScore. BEDROC is: 0.71 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.71 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 24.64 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 24.64 EF of all functions combination at a fraction of screening data of 0.05: 9.00 EF of all functions combination at a fraction of screening data of 0.1: 5.86 BEDROC of all functions combination for alpha equals to 160.9: 0.45 BEDROC of all functions combination for alpha equals to 32.2: 0.42 BEDROC of all functions combination for alpha equals to 16.1: 0.49 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 64.23 Maximum EF at a fraction of screening data of 0.05: 19.81 Maximum EF at a fraction of screening data of 0.1: 9.92 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 176.39