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 D6HawkinsES Ranking of score D6GridVDW correlated with rankings of scores: D6HawkinsVDW D6PbsaVDW Ranking of score D6GridES correlated with rankings of scores: D6HawkinsES Ranking of score D6HawkinsVDW correlated with rankings of scores: D6PbsaVDW Ranking of score D6HawkinsSA correlated with rankings of scores: D6PbsaSA Ranking of score D6SASA correlated with rankings of scores: D6SASAComLigTot D6SASAPercPhobicExpo 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 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 OECCG3LigDesolv correlated with rankings of scores: OECCG4LigDesolv Ranking of score OECCG3LigDesolvHB correlated with rankings of scores: OECCG4LigDesolvHB Number of rankings removed due to correlation :20 Number of rankings not correlated :61 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6Grid D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSLipo GCSHRot 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 25.06924384027188 Max 40.85358255451713 Avg 33.84347918436703 Std 2.597700085061304 -- Generation 20 -- Min 32.497167941093174 Max 42.71056357972246 Avg 38.8851826677995 Std 2.130597450064768 -- Generation 30 -- Min 29.71169640328519 Max 43.639054092325125 Avg 40.89072217502125 Std 2.803733884013438 -- Generation 40 -- Min 27.854715378079863 Max 45.49603511753045 Avg 41.97705607476637 Std 2.934074093410037 -- Generation 50 -- Min 32.497167941093174 Max 45.49603511753045 Avg 43.95474086661007 Std 2.48176326203981 -- Generation 60 -- Min 30.64018691588785 Max 45.49603511753045 Avg 44.2147182101388 Std 2.867157054092683 -- Generation 70 -- Min 27.854715378079863 Max 45.49603511753045 Avg 43.97331067686211 Std 3.7818639296804952 -- Generation 80 -- Min 25.06924384027188 Max 45.49603511753045 Avg 42.849837156612864 Std 4.626408377544132 -- Generation 90 -- Min 34.354148966298496 Max 45.49603511753045 Avg 43.99188048711416 Std 3.0051553249219443 -- Generation 100 -- Min 25.06924384027188 Max 45.49603511753045 Avg 43.91760124610595 Std 3.590029909108949 -- Generation 110 -- Min 26.926224865477202 Max 45.49603511753045 Avg 43.86189181534978 Std 3.6745708544169418 -- Generation 120 -- Min 30.64018691588785 Max 46.424525630133104 Avg 44.056874822996335 Std 2.8958635210786094 -- Generation 130 -- Min 25.99773435287454 Max 45.49603511753045 Avg 43.4162163693005 Std 3.9021353421063747 -- Generation 140 -- Min 29.71169640328519 Max 45.49603511753045 Avg 43.90831634097991 Std 3.484735108554633 -- Generation 150 -- Min 26.926224865477202 Max 45.49603511753045 Avg 43.66690880770323 Std 3.8067091928114225 -- Generation 160 -- Min 31.568677428490513 Max 45.49603511753045 Avg 44.24257292551687 Std 2.856900580768634 -- Generation 170 -- Min 28.783205890682527 Max 45.49603511753045 Avg 43.769042764089505 Std 3.436719554482127 -- Generation 180 -- Min 25.06924384027188 Max 45.49603511753045 Avg 43.657623902577186 Std 3.8640825804153303 -- Generation 190 -- Min 30.64018691588785 Max 45.49603511753045 Avg 43.90831634097991 Std 3.1549419030355987 -- Generation 200 -- Min 22.28377230246389 Max 45.49603511753045 Avg 42.9983956386293 Std 5.098579735932274 -- Generation 210 -- Min 31.568677428490513 Max 45.49603511753045 Avg 43.936171056358 Std 2.8973665091762393 -- Generation 220 -- Min 25.99773435287454 Max 46.424525630133104 Avg 43.76904276408952 Std 3.62710751454479 -- Generation 230 -- Min 34.354148966298496 Max 46.424525630133104 Avg 44.86466156896066 Std 2.9062791274088102 -- Generation 240 -- Min 23.212262815066552 Max 46.424525630133104 Avg 44.24257292551688 Std 4.731431322155998 -- Generation 250 -- Min 30.64018691588785 Max 46.424525630133104 Avg 45.11535400736339 Std 3.2326807636315436 -- Generation 260 -- Min 27.854715378079863 Max 46.424525630133104 Avg 44.22400311526484 Std 4.403541843434706 -- Generation 270 -- Min 28.783205890682527 Max 46.424525630133104 Avg 44.920370999716845 Std 3.4285824423513835 -- Generation 280 -- Min 28.783205890682527 Max 46.424525630133104 Avg 45.013220050977104 Std 3.1907667990596713 -- Generation 290 -- Min 27.854715378079863 Max 46.424525630133104 Avg 43.95474086661009 Std 4.545281135301829 -- Generation 300 -- Min 30.64018691588785 Max 46.424525630133104 Avg 44.63253894081001 Std 3.6442631649365422 -- Generation 310 -- Min 29.71169640328519 Max 47.35301614273577 Avg 44.502550269045635 Std 3.9638063622651694 -- Generation 320 -- Min 28.783205890682527 Max 47.35301614273577 Avg 45.4496105919003 Std 4.028782283004634 -- Generation 330 -- Min 23.212262815066552 Max 47.35301614273577 Avg 45.839576607193415 Std 3.894472630552208 -- Generation 340 -- Min 25.99773435287454 Max 47.35301614273577 Avg 45.87671622769751 Std 3.7786141752777764 -- Generation 350 -- Min 26.926224865477202 Max 47.35301614273577 Avg 44.957510620220866 Std 4.612981580092076 -- Generation 360 -- Min 26.926224865477202 Max 47.35301614273577 Avg 44.86466156896062 Std 4.65521106086423 -- Generation 370 -- Min 18.569810252053244 Max 47.35301614273577 Avg 45.50532002265645 Std 4.453842304426757 -- Generation 380 -- Min 29.71169640328519 Max 47.35301614273577 Avg 46.05312942509201 Std 3.4541843764900846 -- Generation 390 -- Min 24.140753327669213 Max 47.35301614273577 Avg 45.18034834324553 Std 4.200267775625899 -- Generation 400 -- Min 25.99773435287454 Max 47.35301614273577 Avg 45.84886151231944 Std 3.617015799976166 -- Generation 410 -- Min 29.71169640328519 Max 47.35301614273577 Avg 45.9417105635797 Std 3.553778485056266 -- Generation 420 -- Min 29.71169640328519 Max 47.35301614273577 Avg 45.69101812517699 Std 3.833429129055741 -- Generation 430 -- Min 27.854715378079863 Max 47.35301614273577 Avg 45.61673888416876 Std 4.417224696046952 -- Generation 440 -- Min 29.71169640328519 Max 47.35301614273577 Avg 45.17106343811948 Std 4.265754616102369 -- Generation 450 -- Min 20.426791277258566 Max 47.35301614273577 Avg 45.31033701500987 Std 4.712489545892614 -- Generation 460 -- Min 29.71169640328519 Max 47.35301614273577 Avg 45.14320872274139 Std 4.170524722051697 -- Generation 470 -- Min 30.64018691588785 Max 47.35301614273577 Avg 45.81172189181534 Std 3.325033292845878 -- Generation 480 -- Min 31.568677428490513 Max 47.35301614273577 Avg 46.30382186349476 Std 2.87278925811381 -- Generation 490 -- Min 29.71169640328519 Max 47.35301614273577 Avg 44.994650240724965 Std 4.622763954140761 -- Generation 500 -- Min 25.99773435287454 Max 47.35301614273577 Avg 44.66039365618803 Std 4.877006345771263 -- Generation 510 -- Min 24.140753327669213 Max 47.35301614273577 Avg 45.978850184083825 Std 3.7451214699494555 -- Generation 520 -- Min 28.783205890682527 Max 47.35301614273577 Avg 45.63530869442081 Std 3.74487976121428 -- Generation 530 -- Min 24.140753327669213 Max 47.35301614273577 Avg 45.40318606627015 Std 4.073735591060178 -- Generation 540 -- Min 29.71169640328519 Max 47.35301614273577 Avg 46.09955395072215 Std 3.4225298847796988 -- Generation 550 -- Min 24.140753327669213 Max 47.35301614273577 Avg 45.39390116114413 Std 4.025614075237046 -- Generation 560 -- Min 25.06924384027188 Max 47.35301614273577 Avg 45.18963324837155 Std 4.548760212621979 -- Generation 570 -- Min 32.497167941093174 Max 47.35301614273577 Avg 46.03455961483996 Std 3.332698966415926 -- Generation 580 -- Min 27.854715378079863 Max 47.35301614273577 Avg 45.34747663551399 Std 4.14135913037342 -- Generation 590 -- Min 25.06924384027188 Max 47.35301614273577 Avg 45.43104078164824 Std 4.0413449509508 -- Generation 600 -- Min 26.926224865477202 Max 47.35301614273577 Avg 45.07821438685923 Std 4.369581314275969 -- Generation 610 -- Min 29.71169640328519 Max 47.35301614273577 Avg 45.4867502124044 Std 4.020471134134631 -- Generation 620 -- Min 25.06924384027188 Max 47.35301614273577 Avg 45.356761540640015 Std 4.756871750766783 -- Generation 630 -- Min 28.783205890682527 Max 47.35301614273577 Avg 45.19891815349755 Std 4.322978440207453 -- Generation 640 -- Min 30.64018691588785 Max 47.35301614273577 Avg 44.94822571509486 Std 4.4219841964221 -- Generation 650 -- Min 30.64018691588785 Max 47.35301614273577 Avg 45.765297366185195 Std 3.5991315245303475 -- Generation 660 -- Min 26.926224865477202 Max 47.35301614273577 Avg 45.17106343811949 Std 4.251584316030812 -- Generation 670 -- Min 23.212262815066552 Max 47.35301614273577 Avg 45.08749929198526 Std 4.727685508460624 -- Generation 680 -- Min 25.99773435287454 Max 47.35301614273577 Avg 45.63530869442082 Std 4.275847507570476 -- Generation 690 -- Min 20.426791277258566 Max 47.35301614273577 Avg 44.62325403568392 Std 5.250398345884593 -- Generation 700 -- Min 29.71169640328519 Max 47.35301614273577 Avg 45.9045709430756 Std 3.479845691813167 -- Generation 710 -- Min 24.140753327669213 Max 47.35301614273577 Avg 44.45612574341544 Std 5.138303743607554 -- Generation 720 -- Min 23.212262815066552 Max 47.35301614273577 Avg 45.0317898612291 Std 4.669301151468831 -- Generation 730 -- Min 26.926224865477202 Max 47.35301614273577 Avg 45.26391248937976 Std 4.202637716120886 -- Generation 740 -- Min 26.926224865477202 Max 47.35301614273577 Avg 45.17106343811949 Std 4.107193288795702 -- Generation 750 -- Min 30.64018691588785 Max 47.35301614273577 Avg 45.988135089209834 Std 3.2575464746752383 -- Generation 760 -- Min 29.71169640328519 Max 47.35301614273577 Avg 45.133923817615376 Std 4.328986821510012 -- Generation 770 -- Min 28.783205890682527 Max 47.35301614273577 Avg 44.8925162843387 Std 4.549366645762597 -- Generation 780 -- Min 33.42565845369583 Max 47.35301614273577 Avg 45.85814641744546 Std 3.473832818254107 -- Generation 790 -- Min 27.854715378079863 Max 47.35301614273577 Avg 45.50532002265645 Std 4.075840692304707 -- Generation 800 -- Min 20.426791277258566 Max 47.35301614273577 Avg 45.82100679694135 Std 4.255637787876088 -- Generation 810 -- Min 19.498300764655905 Max 47.35301614273577 Avg 44.89251628433869 Std 4.9487324900773775 -- Generation 820 -- Min 22.28377230246389 Max 47.35301614273577 Avg 43.6390540923251 Std 5.229306046391389 -- Generation 830 -- Min 31.568677428490513 Max 47.35301614273577 Avg 44.762527612574324 Std 4.631846370759724 -- Generation 840 -- Min 25.99773435287454 Max 47.35301614273577 Avg 45.263912489379756 Std 4.155189555513082 -- Generation 850 -- Min 31.568677428490513 Max 47.35301614273577 Avg 45.57031435853864 Std 3.7662395352612528 -- Generation 860 -- Min 33.42565845369583 Max 47.35301614273577 Avg 45.85814641744547 Std 3.347449748268818 -- Generation 870 -- Min 28.783205890682527 Max 47.35301614273577 Avg 45.793152081563264 Std 3.9280306625029735 -- Generation 880 -- Min 29.71169640328519 Max 47.35301614273577 Avg 44.9667955253469 Std 4.293714000098207 -- Generation 890 -- Min 26.926224865477202 Max 47.35301614273577 Avg 44.58611441517981 Std 4.374717818602446 -- Generation 900 -- Min 23.212262815066552 Max 47.35301614273577 Avg 45.737442650807125 Std 4.290429980802788 -- Generation 910 -- Min 33.42565845369583 Max 47.35301614273577 Avg 45.35676154064001 Std 3.8403494524361315 -- Generation 920 -- Min 30.64018691588785 Max 47.35301614273577 Avg 45.644593599546845 Std 3.438475042952786 -- Generation 930 -- Min 30.64018691588785 Max 47.35301614273577 Avg 44.75324270744828 Std 4.646165040666533 -- Generation 940 -- Min 21.35528178986123 Max 47.35301614273577 Avg 45.61673888416876 Std 4.05284779295149 -- Generation 950 -- Min 27.854715378079863 Max 47.35301614273577 Avg 45.236057774001665 Std 4.357143920953691 -- Generation 960 -- Min 25.06924384027188 Max 47.35301614273577 Avg 44.94822571509486 Std 4.886886461338425 -- Generation 970 -- Min 26.926224865477202 Max 47.35301614273577 Avg 44.79966723307844 Std 4.35574880056124 -- Generation 980 -- Min 28.783205890682527 Max 47.35301614273577 Avg 45.1432087227414 Std 4.1268870485885305 -- Generation 990 -- Min 24.140753327669213 Max 47.35301614273577 Avg 44.65110875106198 Std 4.690660186825521 -- Generation 1000 -- Min 32.497167941093174 Max 47.35301614273577 Avg 45.718872840555065 Std 3.6273451877831784 -- End of (successful) evolution -- Fitness of the best solution is: 47.3530 Score components in the best solution: #####Begin##### Dock35 D6GridInt D6HawkinsES D6HawkinsGB D6PbsaPB D6SASALigTot D6SASAComPhilic D6SASAComOther GASPS GCSHRot GPLPSCHO GPLPDEClash OECSRB OECSLipo OEChemgauss3 OECCG3ACC OECCG4Steric OECCG4LigDesolvHB OEPLPHB OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 47.35 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 47.35 EF of the best solution in a fraction of screening data of 0.05: 12.89 EF of the best solution in a fraction of screening data of 0.1: 7.38 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: 0.68 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 46.61 Std EF for fraction of size 0.01 in bootstrap: 3.25 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 46.61 Std EF for fraction of size 0.01 in bootstrap: 3.25 Mean EF for fraction of size 0.05 in bootstrap: 12.86 Std EF for fraction of size 0.05 in bootstrap: 0.91 Mean EF for fraction of size 0.1 in bootstrap: 7.43 Std EF for fraction of size 0.1 in bootstrap: 0.41 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.72 Std BEDROC for alpha 160.9 in bootstrap: 0.05 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.64 Std BEDROC for alpha 32.2 in bootstrap: 0.04 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.68 Std BEDROC for alpha 16.1 in bootstrap: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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: 26.00 Mean EF for fraction of size 0.01 in bootstrap of best function: 25.99 Std EF for fraction of size 0.01 in bootstrap of best function: 3.78 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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: 26.00 Mean EF for fraction of size 0.01 in bootstrap of best function: 25.99 Std EF for fraction of size 0.01 in bootstrap of best function: 3.78 Best individual scoring functions for fraction of screened data 0.05 is GASPNoSimplex. EF: 9.34 Mean EF for fraction of size 0.05 in bootstrap of best function: 9.50 Std EF for fraction of size 0.05 in bootstrap of best function: 0.92 Best individual scoring functions for fraction of screened data 0.1 is GASPNoSimplex. EF: 6.35 Mean EF for fraction of size 0.1 in bootstrap of best function: 6.40 Std EF for fraction of size 0.1 in bootstrap of best function: 0.43 Best individual scoring functions for Alpha=160.9 is GASPNoSimplex. BEDROC is: 0.51 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.51 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.06 Best individual scoring functions for Alpha=32.2 is GASPNoSimplex. BEDROC is: 0.46 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.47 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=16.1 is GASPNoSimplex. BEDROC is: 0.53 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.53 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 18.57 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 18.57 EF of all functions combination at a fraction of screening data of 0.05: 9.15 EF of all functions combination at a fraction of screening data of 0.1: 6.54 BEDROC of all functions combination for alpha equals to 160.9: 0.37 BEDROC of all functions combination for alpha equals to 32.2: 0.42 BEDROC of all functions combination for alpha equals to 16.1: 0.50 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 61.28 Maximum EF at a fraction of screening data of 0.05: 19.80 Maximum EF at a fraction of screening data of 0.1: 9.90 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 136.95