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 GGSSInt Ranking of score GGSNoSimplex correlated with rankings of scores: GGSSInt 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 D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSHRot GCSDeClash GCSDeInt 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 0.3218033567391834 Max 0.431939650354586 Avg 0.3869448135033351 Std 0.020225865801677033 -- Generation 20 -- Min 0.31521299558097793 Max 0.48615558312404134 Avg 0.4498996347830857 Std 0.02538725343576283 -- Generation 30 -- Min 0.4080590279524414 Max 0.5175813762407578 Avg 0.4924565453783369 Std 0.020301768605231713 -- Generation 40 -- Min 0.30566400772451285 Max 0.5343039517529817 Avg 0.5025871445380875 Std 0.03715597417921014 -- Generation 50 -- Min 0.4195307232908637 Max 0.561265683588572 Avg 0.527526024670193 Std 0.028703149701494384 -- Generation 60 -- Min 0.26152222881342696 Max 0.5791138827634378 Avg 0.5395784309089007 Std 0.05150822465842212 -- Generation 70 -- Min 0.39574087990180445 Max 0.626450819022788 Avg 0.5894710777990728 Std 0.04513042469009642 -- Generation 80 -- Min 0.2919622593748359 Max 0.6361023099554279 Avg 0.596534712070391 Std 0.06726451364005617 -- Generation 90 -- Min 0.27909094929668493 Max 0.6361023099554279 Avg 0.6016551630827539 Std 0.07537607825462506 -- Generation 100 -- Min 0.3538639507687164 Max 0.6361285488710444 Avg 0.6071459203496967 Std 0.06146767905918538 -- Generation 110 -- Min 0.25887879192090785 Max 0.6361285488710444 Avg 0.5962104953460884 Std 0.08866239096801859 -- Generation 120 -- Min 0.09546481434395925 Max 0.6361285488710444 Avg 0.5902253841756585 Std 0.09409311403687615 -- Generation 130 -- Min 0.32830472145127576 Max 0.6361285488710444 Avg 0.599999090907456 Std 0.06954340203936946 -- Generation 140 -- Min 0.2568901709818459 Max 0.6392213494114499 Avg 0.6084806909394919 Std 0.06628176944642798 -- Generation 150 -- Min 0.23263146629046882 Max 0.6392213494114499 Avg 0.5988304410329391 Std 0.08767167979172304 -- Generation 160 -- Min 0.2047446471860322 Max 0.6392213494114499 Avg 0.5842382428578903 Std 0.09371660204031677 -- Generation 170 -- Min 0.33644142148422423 Max 0.6392213494114499 Avg 0.6065055462656012 Std 0.0688016278568359 -- Generation 180 -- Min 0.08701639592328003 Max 0.6596873446986131 Avg 0.6098891767629013 Std 0.10740804393187736 -- Generation 190 -- Min 0.19881083690772264 Max 0.6612502276126221 Avg 0.6194256385062894 Std 0.09656054617637369 -- Generation 200 -- Min 0.30542937368530126 Max 0.6612502276126221 Avg 0.6161767953018403 Std 0.09528361989926203 -- Generation 210 -- Min 0.11148284748689083 Max 0.6627076312401785 Avg 0.6157502802830911 Std 0.09860782243680727 -- Generation 220 -- Min 0.07151962527555694 Max 0.6627076312401785 Avg 0.6216911463505481 Std 0.09820475757709261 -- Generation 230 -- Min 0.2505077915239746 Max 0.6627076312401785 Avg 0.6204727550847138 Std 0.09740510165596224 -- Generation 240 -- Min 0.09235247052651713 Max 0.6627076312401785 Avg 0.616078532858014 Std 0.10672563244788208 -- Generation 250 -- Min 0.24809266417329978 Max 0.6627076312401785 Avg 0.6241256616869483 Std 0.08478272501131583 -- Generation 260 -- Min 0.15698052452856567 Max 0.6627076312401785 Avg 0.5929334394778842 Std 0.12327939411558803 -- Generation 270 -- Min 0.15068518871232237 Max 0.6627076312401785 Avg 0.6118300942754848 Std 0.10167518268528546 -- Generation 280 -- Min 0.11849121874536928 Max 0.6627076312401785 Avg 0.5834062808570449 Std 0.1367974511425616 -- Generation 290 -- Min 0.11967227244096501 Max 0.6627076312401785 Avg 0.6095429510481633 Std 0.11488587573026834 -- Generation 300 -- Min 0.26477188289291975 Max 0.6627076312401785 Avg 0.6148628996003623 Std 0.096182550413365 -- Generation 310 -- Min 0.18281239720982959 Max 0.6627076312401785 Avg 0.6149994217732607 Std 0.10333197491320804 -- Generation 320 -- Min 0.05872591661185885 Max 0.6627076312401785 Avg 0.6156343151950512 Std 0.11358159057797937 -- Generation 330 -- Min 0.203429743698182 Max 0.6627076312401785 Avg 0.6068348590193623 Std 0.1093437776364818 -- Generation 340 -- Min 0.1597615608484499 Max 0.6627076312401785 Avg 0.6027143389825266 Std 0.11158084454360717 -- Generation 350 -- Min 0.20562657234974388 Max 0.6627076312401785 Avg 0.5836819786618619 Std 0.13204310764803615 -- Generation 360 -- Min 0.2845681556535784 Max 0.6627076312401785 Avg 0.6231671604656991 Std 0.09171502557671042 -- Generation 370 -- Min 0.11478135623493887 Max 0.6627076312401785 Avg 0.6238499568744498 Std 0.10236540024436197 -- Generation 380 -- Min 0.20814790120304105 Max 0.6627076312401785 Avg 0.6035963687724317 Std 0.1155817151236148 -- Generation 390 -- Min 0.21775886879666528 Max 0.6627076312401785 Avg 0.6318144127595782 Std 0.08780207070699814 -- Generation 400 -- Min 0.04434583305745707 Max 0.6627076312401785 Avg 0.5931122488934499 Std 0.1332862869560825 -- Generation 410 -- Min 0.02145910355097056 Max 0.6627076312401785 Avg 0.6049919933106603 Std 0.13619788083723358 -- Generation 420 -- Min 0.18949451500135756 Max 0.6627076312401785 Avg 0.6204581202304625 Std 0.09455112892650418 -- Generation 430 -- Min 0.16392653991380368 Max 0.6627076312401785 Avg 0.5964838104636886 Std 0.12448157069153565 -- Generation 440 -- Min 0.21543161427529434 Max 0.6627076312401785 Avg 0.603458689120325 Std 0.10820258115602845 -- Generation 450 -- Min 0.3153676412860198 Max 0.6627076312401785 Avg 0.6182541506067419 Std 0.09122906662652416 -- Generation 460 -- Min 0.16282346699249886 Max 0.6627076312401785 Avg 0.6056466229404212 Std 0.11144097375731266 -- Generation 470 -- Min 0.23155382262522967 Max 0.6627076312401785 Avg 0.6139351599782138 Std 0.10498303751760109 -- Generation 480 -- Min 0.15071611781438787 Max 0.6627076312401785 Avg 0.5883231158837499 Std 0.12462303492055553 -- Generation 490 -- Min 0.12181941812262144 Max 0.6627076312401785 Avg 0.6028125858206801 Std 0.11447204160146604 -- Generation 500 -- Min 0.26797753501702914 Max 0.6627076312401785 Avg 0.6203113966141918 Std 0.09202814969720724 -- Generation 510 -- Min 0.2943582064722359 Max 0.6627076312401785 Avg 0.6138243617334233 Std 0.09671645937488392 -- Generation 520 -- Min 0.3382693629647431 Max 0.6627076312401785 Avg 0.6131214164311103 Std 0.09375035453060687 -- Generation 530 -- Min 0.28195404227965526 Max 0.6627076312401785 Avg 0.6039844753840712 Std 0.10408803780441032 -- Generation 540 -- Min 0.16607147960298776 Max 0.6627076312401785 Avg 0.6307952099601848 Std 0.07873438071285964 -- Generation 550 -- Min 0.24632164194215805 Max 0.6627076312401785 Avg 0.6155220344459033 Std 0.10098313885914918 -- Generation 560 -- Min 0.1860271441593923 Max 0.6627076312401785 Avg 0.6108068443171605 Std 0.10881040470306333 -- Generation 570 -- Min 0.1079625829752261 Max 0.6627076312401785 Avg 0.6159308886243384 Std 0.11139708881126692 -- Generation 580 -- Min 0.07283022498707777 Max 0.6627076312401785 Avg 0.5957460825191415 Std 0.12796278926323743 -- Generation 590 -- Min 0.1567756587622102 Max 0.6627076312401785 Avg 0.6001734790665008 Std 0.10980229719491733 -- Generation 600 -- Min 0.17398932988605262 Max 0.6627076312401785 Avg 0.6106932156260256 Std 0.10677842470992313 -- Generation 610 -- Min 0.24632164194215805 Max 0.6627076312401785 Avg 0.6053691647005738 Std 0.11068893123643209 -- Generation 620 -- Min 0.1546907341668504 Max 0.6627076312401785 Avg 0.620668656851811 Std 0.0991763921668042 -- Generation 630 -- Min 0.29834654056243526 Max 0.6627076312401785 Avg 0.612702793350484 Std 0.08984164326718275 -- Generation 640 -- Min 0.24586028658060283 Max 0.6627076312401785 Avg 0.6352711978532386 Std 0.0753247448360185 -- Generation 650 -- Min 0.09527136604767787 Max 0.6627076312401785 Avg 0.5939278642551612 Std 0.1384465188305624 -- Generation 660 -- Min 0.1962049374509602 Max 0.6627076312401785 Avg 0.6040947943069126 Std 0.11049836832984405 -- Generation 670 -- Min 0.27461554526862025 Max 0.6627076312401785 Avg 0.6164656016421967 Std 0.09189424893975268 -- Generation 680 -- Min 0.2517858530193471 Max 0.6627076312401785 Avg 0.6193012804792957 Std 0.08601280092525665 -- Generation 690 -- Min 0.1079625829752261 Max 0.6627076312401785 Avg 0.6179652600754226 Std 0.10991728426186557 -- Generation 700 -- Min 0.09120931062331675 Max 0.6627076312401785 Avg 0.6181929498074107 Std 0.09603038269098296 -- Generation 710 -- Min 0.24668601253195763 Max 0.6627076312401785 Avg 0.6126291419627996 Std 0.09977127233075372 -- Generation 720 -- Min 0.29984799555380837 Max 0.6627076312401785 Avg 0.6102947119439874 Std 0.10024607515679708 -- Generation 730 -- Min 0.2437304197304166 Max 0.6627076312401785 Avg 0.6203404194449594 Std 0.10316297983447914 -- Generation 740 -- Min 0.14854340033235827 Max 0.6627076312401785 Avg 0.6138361506414535 Std 0.10642052983177214 -- Generation 750 -- Min 0.21753774254885844 Max 0.6627076312401785 Avg 0.5910237649166795 Std 0.12151400424421063 -- Generation 760 -- Min 0.14334386808288696 Max 0.6627076312401785 Avg 0.601094233241338 Std 0.11235314345980532 -- Generation 770 -- Min 0.18338086194350955 Max 0.6627076312401785 Avg 0.621995118818003 Std 0.08755601518180779 -- Generation 780 -- Min 0.16986352607472513 Max 0.6627076312401785 Avg 0.6094728966332409 Std 0.10627270036537745 -- Generation 790 -- Min 0.21451675123608113 Max 0.6627076312401785 Avg 0.6165806804992731 Std 0.10098235909986136 -- Generation 800 -- Min 0.1929119055024319 Max 0.6627076312401785 Avg 0.6282194199801113 Std 0.08544267013709148 -- Generation 810 -- Min 0.16619121442556017 Max 0.6627076312401785 Avg 0.6061022944781584 Std 0.11388439520860762 -- Generation 820 -- Min 0.38381787584326493 Max 0.6627076312401785 Avg 0.6332962718509898 Std 0.06599477516095434 -- Generation 830 -- Min 0.11967227244096501 Max 0.6627076312401785 Avg 0.6204228269381803 Std 0.10307200922559433 -- Generation 840 -- Min 0.25523534211227955 Max 0.6627076312401785 Avg 0.6185229186894827 Std 0.08909622092743 -- Generation 850 -- Min 0.16147338268565165 Max 0.6628294188143627 Avg 0.6277506351617109 Std 0.09323124499133818 -- Generation 860 -- Min 0.20375825530895672 Max 0.6628294188143627 Avg 0.6228769461803295 Std 0.09226486651700339 -- Generation 870 -- Min 0.11070817825229685 Max 0.6628294188143627 Avg 0.5935864470778257 Std 0.1350553338135138 -- Generation 880 -- Min 0.23082751339951404 Max 0.6628294188143627 Avg 0.5957643403659002 Std 0.10912265783403727 -- Generation 890 -- Min 0.14276828397714655 Max 0.6628294188143627 Avg 0.6214531171485506 Std 0.0950303166713848 -- Generation 900 -- Min 0.1646405283688748 Max 0.6628294188143627 Avg 0.6332964701475562 Std 0.07752422649673683 -- Generation 910 -- Min 0.16887151689321536 Max 0.6628294188143627 Avg 0.5954673788491839 Std 0.12996957738932616 -- Generation 920 -- Min 0.2639888955434728 Max 0.6628294188143627 Avg 0.6144090643716943 Std 0.0989571959648034 -- Generation 930 -- Min 0.11473818544523771 Max 0.6628294188143627 Avg 0.6163808598772502 Std 0.10407383873297495 -- Generation 940 -- Min 0.1932739484480252 Max 0.6628294188143627 Avg 0.6051623070200901 Std 0.10011053006290883 -- Generation 950 -- Min 0.3061743052339165 Max 0.6628294188143627 Avg 0.6282626766805374 Std 0.08252697073436883 -- Generation 960 -- Min 0.2675829800838421 Max 0.6628294188143627 Avg 0.6171366378140921 Std 0.0863015330257259 -- Generation 970 -- Min 0.29693822750457144 Max 0.6628294188143627 Avg 0.6135447312644212 Std 0.0969736808924808 -- Generation 980 -- Min 0.18518784850534542 Max 0.6628294188143627 Avg 0.6262168915091784 Std 0.08651516464116679 -- Generation 990 -- Min 0.22171750777227886 Max 0.6628294188143627 Avg 0.6291302907779098 Std 0.09237596388133416 -- Generation 1000 -- Min 0.1179744054075963 Max 0.6628294188143627 Avg 0.6096044502791258 Std 0.10603146703793885 -- End of (successful) evolution -- Fitness of the best solution is: 0.6628 Score components in the best solution: #####Begin##### D6GridES D6PbsaSA D6SASAPhilic D6SASAOther OECSLipo OECCG4HB OEPLPHB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.66 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 41.04 EF of the best solution in a fraction of screening data of 0.05: 12.09 EF of the best solution in a fraction of screening data of 0.1: 7.11 BEDROC of the best solution for alpha equals to 160.9: 0.66 BEDROC of the best solution for alpha equals to 32.2: 0.59 BEDROC of the best solution for alpha equals to 16.1: 0.63 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.66 Std BEDROC for alpha 160.9 in bootstrap: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 41.34 Std EF for fraction of size 0.01 in bootstrap: 3.83 Mean EF for fraction of size 0.05 in bootstrap: 11.98 Std EF for fraction of size 0.05 in bootstrap: 0.93 Mean EF for fraction of size 0.1 in bootstrap: 7.11 Std EF for fraction of size 0.1 in bootstrap: 0.43 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.66 Std BEDROC for alpha 160.9 in bootstrap: 0.04 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.59 Std BEDROC for alpha 32.2 in bootstrap: 0.04 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.63 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 Alpha=160.9 is GCSDG. BEDROC is: 0.38 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.37 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.06 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 GCSDG. EF: 19.09 Mean EF for fraction of size 0.01 in bootstrap of best function: 18.86 Std EF for fraction of size 0.01 in bootstrap of best function: 3.89 Best individual scoring functions for fraction of screened data 0.05 is D6PbsaSA. EF: 8.45 Mean EF for fraction of size 0.05 in bootstrap of best function: 8.59 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 D6PbsaSA. EF: 5.57 Mean EF for fraction of size 0.1 in bootstrap of best function: 5.56 Std EF for fraction of size 0.1 in bootstrap of best function: 0.47 Best individual scoring functions for Alpha=160.9 is GCSDG. BEDROC is: 0.38 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.37 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.06 Best individual scoring functions for Alpha=32.2 is D6PbsaSA. BEDROC is: 0.36 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.36 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=16.1 is D6PbsaSA. BEDROC is: 0.44 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: 0.23 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 12.41 EF of all functions combination at a fraction of screening data of 0.05: 4.22 EF of all functions combination at a fraction of screening data of 0.1: 2.88 BEDROC of all functions combination for alpha equals to 160.9: 0.23 BEDROC of all functions combination for alpha equals to 32.2: 0.21 BEDROC of all functions combination for alpha equals to 16.1: 0.23 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 67.76 Maximum EF at a fraction of screening data of 0.05: 19.77 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: 143.70