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: D6Grid Ranking of score D6ContinuousVDW correlated with rankings of scores: D6GridVDW D6HawkinsVDW D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES Ranking of score D6Grid correlated with rankings of scores: D6Pbsa Ranking of score D6GridVDW correlated with rankings of scores: D6HawkinsVDW D6PbsaVDW Ranking of score D6HawkinsVDW correlated with rankings of scores: D6PbsaVDW Ranking of score D6HawkinsSA correlated with rankings of scores: D6PbsaSA 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 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 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 :21 Number of rankings not correlated :60 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSHB OEChemgauss3 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 13.439015939015938 Max 24.190228690228693 Avg 20.3399506237006 Std 2.2262876834425414 -- Generation 20 -- Min 17.47072072072072 Max 28.221933471933472 Avg 24.647155232155217 Std 1.8472659475389885 -- Generation 30 -- Min 18.814622314622316 Max 29.565835065835067 Avg 27.51638513513511 Std 2.0587918879032805 -- Generation 40 -- Min 21.502425502425503 Max 30.23778586278586 Avg 28.651981981981976 Std 1.9206982151893077 -- Generation 50 -- Min 17.47072072072072 Max 30.90973665973666 Avg 29.45832293832292 Std 2.714082385595952 -- Generation 60 -- Min 22.846327096327098 Max 30.90973665973666 Avg 29.989164067914036 Std 2.0262520020305366 -- Generation 70 -- Min 23.518277893277894 Max 32.925589050589046 Avg 30.27810291060289 Std 1.9096174888499098 -- Generation 80 -- Min 20.830474705474703 Max 32.925589050589046 Avg 31.118041406791402 Std 2.4883872218174514 -- Generation 90 -- Min 23.518277893277894 Max 35.61339223839224 Avg 32.508979556479524 Std 2.6141908741510225 -- Generation 100 -- Min 23.518277893277894 Max 38.97314622314622 Avg 34.80033177408181 Std 2.8226652731757587 -- Generation 110 -- Min 20.15852390852391 Max 40.31704781704782 Avg 38.40198804573802 Std 3.573837132169895 -- Generation 120 -- Min 24.190228690228693 Max 40.31704781704782 Avg 38.045854123354104 Std 4.290793889668427 -- Generation 130 -- Min 10.751212751212751 Max 40.98899861399861 Avg 37.091683991684 Std 6.632259889252809 -- Generation 140 -- Min 14.110966735966736 Max 40.98899861399861 Avg 38.1466467428968 Std 5.976854084824942 -- Generation 150 -- Min 12.767065142065142 Max 41.66094941094941 Avg 37.9316224878725 Std 5.8381465789712275 -- Generation 160 -- Min 16.798769923769925 Max 41.66094941094941 Avg 38.388549029798995 Std 6.180234350468246 -- Generation 170 -- Min 23.518277893277894 Max 43.6768018018018 Avg 39.5711824324324 Std 4.946849558800722 -- Generation 180 -- Min 19.48657311157311 Max 43.6768018018018 Avg 41.15026680526687 Std 5.484633476995746 -- Generation 190 -- Min 22.1743762993763 Max 43.6768018018018 Avg 41.08307172557177 Std 5.278146777374079 -- Generation 200 -- Min 26.878031878031877 Max 43.6768018018018 Avg 40.65974272349277 Std 5.239919535368128 -- Generation 210 -- Min 26.878031878031877 Max 43.6768018018018 Avg 41.271217948718 Std 4.445227509329476 -- Generation 220 -- Min 24.862179487179485 Max 43.6768018018018 Avg 41.29809598059604 Std 4.813175631727359 -- Generation 230 -- Min 21.502425502425503 Max 43.6768018018018 Avg 40.55895010395016 Std 5.630386355054418 -- Generation 240 -- Min 22.1743762993763 Max 43.6768018018018 Avg 40.653023215523255 Std 5.306709881990488 -- Generation 250 -- Min 18.814622314622316 Max 43.6768018018018 Avg 41.2644984407485 Std 5.178029472081113 -- Generation 260 -- Min 24.862179487179485 Max 43.6768018018018 Avg 41.62735187110193 Std 4.7059348594733414 -- Generation 270 -- Min 22.1743762993763 Max 43.6768018018018 Avg 40.56566961191967 Std 5.67920077221602 -- Generation 280 -- Min 24.862179487179485 Max 43.6768018018018 Avg 41.45936417186422 Std 4.801980612289805 -- Generation 290 -- Min 20.830474705474703 Max 43.6768018018018 Avg 41.607193347193395 Std 4.69470050919017 -- Generation 300 -- Min 20.15852390852391 Max 43.6768018018018 Avg 40.07514553014558 Std 6.155245354528567 -- Generation 310 -- Min 20.830474705474703 Max 43.6768018018018 Avg 41.43248613998619 Std 4.826103873203209 -- Generation 320 -- Min 21.502425502425503 Max 43.6768018018018 Avg 41.284656964657 Std 5.125641383860706 -- Generation 330 -- Min 22.1743762993763 Max 43.6768018018018 Avg 41.378730076230134 Std 5.122874610361501 -- Generation 340 -- Min 21.502425502425503 Max 43.6768018018018 Avg 40.028108974359014 Std 5.71059747898329 -- Generation 350 -- Min 20.830474705474703 Max 43.6768018018018 Avg 40.76725485100491 Std 5.376492437694671 -- Generation 360 -- Min 18.142671517671516 Max 43.6768018018018 Avg 40.78069386694391 Std 5.808154719925554 -- Generation 370 -- Min 29.565835065835067 Max 43.6768018018018 Avg 42.27242463617469 Std 3.3652527619644026 -- Generation 380 -- Min 24.190228690228693 Max 43.6768018018018 Avg 39.86684078309084 Std 6.1549042444396855 -- Generation 390 -- Min 24.190228690228693 Max 43.6768018018018 Avg 41.909571205821265 Std 4.428410657617526 -- Generation 400 -- Min 24.190228690228693 Max 43.6768018018018 Avg 40.753815835065886 Std 5.2251466024636795 -- Generation 410 -- Min 23.518277893277894 Max 43.6768018018018 Avg 41.41904712404718 Std 5.069128405291142 -- Generation 420 -- Min 22.1743762993763 Max 43.6768018018018 Avg 40.807571898821955 Std 5.0066918155753894 -- Generation 430 -- Min 16.798769923769925 Max 43.6768018018018 Avg 41.3451325363826 Std 5.632739529425946 -- Generation 440 -- Min 24.190228690228693 Max 43.6768018018018 Avg 41.35857155232161 Std 5.162554724103609 -- Generation 450 -- Min 20.15852390852391 Max 43.6768018018018 Avg 41.15026680526685 Std 5.3216806246001385 -- Generation 460 -- Min 19.48657311157311 Max 43.6768018018018 Avg 39.99451143451148 Std 5.912769938000263 -- Generation 470 -- Min 23.518277893277894 Max 43.6768018018018 Avg 40.229694213444255 Std 5.592677605971061 -- Generation 480 -- Min 20.15852390852391 Max 43.6768018018018 Avg 40.87476697851703 Std 5.5549282755231895 -- Generation 490 -- Min 18.814622314622316 Max 43.6768018018018 Avg 40.78741337491342 Std 5.45688590304279 -- Generation 500 -- Min 22.846327096327098 Max 43.6768018018018 Avg 41.304815488565545 Std 5.135440840510003 -- Generation 510 -- Min 22.846327096327098 Max 43.6768018018018 Avg 41.46608367983373 Std 4.726919539971009 -- Generation 520 -- Min 24.862179487179485 Max 43.6768018018018 Avg 41.015876645876695 Std 4.8862606073853545 -- Generation 530 -- Min 26.20608108108108 Max 43.6768018018018 Avg 41.07635221760226 Std 5.011919693039736 -- Generation 540 -- Min 22.846327096327098 Max 43.6768018018018 Avg 40.28345027720032 Std 5.90351893894983 -- Generation 550 -- Min 20.15852390852391 Max 43.6768018018018 Avg 39.819804227304274 Std 6.313205710156497 -- Generation 560 -- Min 24.862179487179485 Max 43.6768018018018 Avg 41.923010221760286 Std 4.306669949831242 -- Generation 570 -- Min 24.862179487179485 Max 43.6768018018018 Avg 40.155779625779665 Std 5.451604358183594 -- Generation 580 -- Min 24.862179487179485 Max 43.6768018018018 Avg 41.04275467775473 Std 5.088828500831489 -- Generation 590 -- Min 17.47072072072072 Max 43.6768018018018 Avg 40.71349878724884 Std 5.531338806641924 -- Generation 600 -- Min 26.20608108108108 Max 43.6768018018018 Avg 41.311534996535045 Std 4.7375914646228345 -- Generation 610 -- Min 26.878031878031877 Max 43.6768018018018 Avg 42.05740038115043 Std 4.13246462302945 -- Generation 620 -- Min 22.1743762993763 Max 43.6768018018018 Avg 40.91508402633407 Std 5.161260151388357 -- Generation 630 -- Min 24.190228690228693 Max 43.6768018018018 Avg 40.55895010395015 Std 5.292242842289713 -- Generation 640 -- Min 27.549982674982676 Max 43.6768018018018 Avg 41.748303014553066 Std 3.8467701283995717 -- Generation 650 -- Min 15.45486832986833 Max 43.6768018018018 Avg 40.29016978516984 Std 6.059431577819324 -- Generation 660 -- Min 22.846327096327098 Max 43.6768018018018 Avg 40.96212058212063 Std 5.14112185105785 -- Generation 670 -- Min 21.502425502425503 Max 43.6768018018018 Avg 41.68110793485799 Std 4.341712202977953 -- Generation 680 -- Min 17.47072072072072 Max 43.6768018018018 Avg 41.06291320166326 Std 5.523006368606082 -- Generation 690 -- Min 20.15852390852391 Max 43.6768018018018 Avg 40.88148648648653 Std 5.315398388170263 -- Generation 700 -- Min 30.90973665973666 Max 43.6768018018018 Avg 42.29258316008321 Std 3.2902542671851345 -- Generation 710 -- Min 26.878031878031877 Max 43.6768018018018 Avg 42.198510048510094 Std 3.8729089530255925 -- Generation 720 -- Min 24.862179487179485 Max 43.6768018018018 Avg 40.63958419958425 Std 5.353284863085503 -- Generation 730 -- Min 21.502425502425503 Max 43.6768018018018 Avg 40.740376819126865 Std 5.630494614635758 -- Generation 740 -- Min 26.878031878031877 Max 43.6768018018018 Avg 41.2779374566875 Std 4.666314884619603 -- Generation 750 -- Min 26.878031878031877 Max 43.6768018018018 Avg 41.38544958419964 Std 4.522678139613708 -- Generation 760 -- Min 24.862179487179485 Max 43.6768018018018 Avg 41.553437283437326 Std 4.568988725265248 -- Generation 770 -- Min 22.1743762993763 Max 43.6768018018018 Avg 40.6866207553708 Std 5.42857649942853 -- Generation 780 -- Min 16.12681912681913 Max 43.6768018018018 Avg 41.40560810810816 Std 5.214251592021384 -- Generation 790 -- Min 22.846327096327098 Max 43.6768018018018 Avg 41.949888253638306 Std 4.362254684380962 -- Generation 800 -- Min 23.518277893277894 Max 43.6768018018018 Avg 41.53327875952881 Std 4.91645326321529 -- Generation 810 -- Min 23.518277893277894 Max 43.6768018018018 Avg 40.720218295218345 Std 5.322427208033849 -- Generation 820 -- Min 25.534130284130285 Max 43.6768018018018 Avg 42.15147349272355 Std 3.90871531812895 -- Generation 830 -- Min 21.502425502425503 Max 43.6768018018018 Avg 40.92180353430359 Std 5.119630119256273 -- Generation 840 -- Min 24.190228690228693 Max 43.6768018018018 Avg 41.707985966736025 Std 4.749751120043143 -- Generation 850 -- Min 20.830474705474703 Max 43.6768018018018 Avg 41.27121794871801 Std 5.1078692423053305 -- Generation 860 -- Min 22.1743762993763 Max 43.6768018018018 Avg 40.36408437283442 Std 5.843465096751011 -- Generation 870 -- Min 24.190228690228693 Max 43.6768018018018 Avg 40.55895010395015 Std 5.456074963607609 -- Generation 880 -- Min 24.190228690228693 Max 43.6768018018018 Avg 41.53999826749831 Std 4.436280025422282 -- Generation 890 -- Min 26.20608108108108 Max 43.6768018018018 Avg 40.982279106029154 Std 4.94465850180482 -- Generation 900 -- Min 24.862179487179485 Max 43.6768018018018 Avg 41.14354729729734 Std 4.809830188008023 -- Generation 910 -- Min 18.814622314622316 Max 43.6768018018018 Avg 41.566876299376354 Std 5.177964072580159 -- Generation 920 -- Min 19.48657311157311 Max 43.6768018018018 Avg 41.1973033610534 Std 5.18813467061133 -- Generation 930 -- Min 22.846327096327098 Max 43.6768018018018 Avg 40.57910862785868 Std 5.617038438023797 -- Generation 940 -- Min 23.518277893277894 Max 43.6768018018018 Avg 41.298095980596045 Std 4.915282187586367 -- Generation 950 -- Min 18.142671517671516 Max 43.6768018018018 Avg 41.66094941094947 Std 4.976066738297168 -- Generation 960 -- Min 19.48657311157311 Max 43.6768018018018 Avg 40.935242550242606 Std 5.6449306283466605 -- Generation 970 -- Min 27.549982674982676 Max 43.6768018018018 Avg 41.8692541580042 Std 4.109016209596021 -- Generation 980 -- Min 21.502425502425503 Max 43.6768018018018 Avg 41.62735187110193 Std 4.962778577166419 -- Generation 990 -- Min 22.1743762993763 Max 43.6768018018018 Avg 41.251059424809476 Std 4.693945466276261 -- Generation 1000 -- Min 20.830474705474703 Max 43.6768018018018 Avg 40.33720634095639 Std 6.002935541863365 -- End of (successful) evolution -- Fitness of the best solution is: 43.6768 Score components in the best solution: #####Begin##### Dock35 D6GridES D6HawkinsES D6HawkinsGB D6PbsaPB D6PbsaSA D6SASAPercOtherExpo GASPS GGSSHBExt GGSSVDWExt GPLPSHB GPLPDEClash OECCG3Don OECCG4Clash OECCG4HB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 43.68 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 43.68 EF of the best solution in a fraction of screening data of 0.05: 13.64 EF of the best solution in a fraction of screening data of 0.1: 7.29 BEDROC of the best solution for alpha equals to 160.9: 0.77 BEDROC of the best solution for alpha equals to 32.2: 0.68 BEDROC of the best solution for alpha equals to 16.1: 0.70 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 42.65 Std EF for fraction of size 0.01 in bootstrap: 2.38 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 42.65 Std EF for fraction of size 0.01 in bootstrap: 2.38 Mean EF for fraction of size 0.05 in bootstrap: 13.52 Std EF for fraction of size 0.05 in bootstrap: 0.75 Mean EF for fraction of size 0.1 in bootstrap: 7.32 Std EF for fraction of size 0.1 in bootstrap: 0.36 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.77 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.68 Std BEDROC for alpha 32.2 in bootstrap: 0.03 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.70 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 Dock35. EF is: 25.53 Mean EF for fraction of size 0.01 in bootstrap of best function: 25.08 Std EF for fraction of size 0.01 in bootstrap of best function: 2.93 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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: 25.53 Mean EF for fraction of size 0.01 in bootstrap of best function: 25.08 Std EF for fraction of size 0.01 in bootstrap of best function: 2.93 Best individual scoring functions for fraction of screened data 0.05 is Dock35. EF: 10.27 Mean EF for fraction of size 0.05 in bootstrap of best function: 10.22 Std EF for fraction of size 0.05 in bootstrap of best function: 0.79 Best individual scoring functions for fraction of screened data 0.1 is Dock35. EF: 6.28 Mean EF for fraction of size 0.1 in bootstrap of best function: 6.33 Std EF for fraction of size 0.1 in bootstrap of best function: 0.39 Best individual scoring functions for Alpha=160.9 is Dock35. BEDROC is: 0.54 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.54 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.05 Best individual scoring functions for Alpha=32.2 is Dock35. BEDROC is: 0.48 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.48 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=16.1 is Dock35. BEDROC is: 0.54 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.54 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: 7.39 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 7.39 EF of all functions combination at a fraction of screening data of 0.05: 4.32 EF of all functions combination at a fraction of screening data of 0.1: 3.17 BEDROC of all functions combination for alpha equals to 160.9: 0.13 BEDROC of all functions combination for alpha equals to 32.2: 0.19 BEDROC of all functions combination for alpha equals to 16.1: 0.25 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 52.41 Maximum EF at a fraction of screening data of 0.05: 19.86 Maximum EF at a fraction of screening data of 0.1: 9.93 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 155.78