Total number of scores: 87 Number of scores not constant:85 The following scores will be removed because being constant: GGSSHBInt 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 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 GCSSMetal correlated with rankings of scores: GPLPSMetal 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 :16 Number of rankings not correlated :69 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6Grid 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 GCSSHB GCSSLipo GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPSMetal GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSMetal OECSHB OEChemgauss3 OECCG3Steric OECCG3Clash OECCG3ProDesolv OECCG3ACC OECCG3Don OECCG3Metal 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 0.11293478466435228 Max 0.28374464318267845 Avg 0.21338830286974467 Std 0.03148121691091815 -- Generation 20 -- Min 0.24425163406331266 Max 0.3849199320570122 Avg 0.32572602585578764 Std 0.031943783036846495 -- Generation 30 -- Min 0.23772920932968938 Max 0.4481880778018415 Avg 0.41198645375015425 Std 0.03277863302364956 -- Generation 40 -- Min 0.285287991679534 Max 0.47282100708594577 Avg 0.4411176392958964 Std 0.035362439884258405 -- Generation 50 -- Min 0.3808626881353414 Max 0.49608215836913677 Avg 0.46834550963842275 Std 0.023533233958004753 -- Generation 60 -- Min 0.34745343501587883 Max 0.5141613890989066 Avg 0.4820938006151569 Std 0.03358418781826291 -- Generation 70 -- Min 0.37043231389477776 Max 0.5170431724473892 Avg 0.4971068119243111 Std 0.031395752475919116 -- Generation 80 -- Min 0.3242317767454459 Max 0.5170431724473892 Avg 0.5055699455291086 Std 0.03170233796614596 -- Generation 90 -- Min 0.35025410291191406 Max 0.5170431724473892 Avg 0.5045952996272434 Std 0.033219832585423485 -- Generation 100 -- Min 0.29574362889679606 Max 0.5170545900670097 Avg 0.50467042448 Std 0.033655269321348616 -- Generation 110 -- Min 0.33013007263538974 Max 0.5195824954080563 Avg 0.5012312848951216 Std 0.03654657828372868 -- Generation 120 -- Min 0.3172585061240471 Max 0.5195824954080563 Avg 0.5027515013102964 Std 0.04137813826064348 -- Generation 130 -- Min 0.3590271595415928 Max 0.5195824954080563 Avg 0.5036419182587468 Std 0.03446398039611085 -- Generation 140 -- Min 0.31909490207819513 Max 0.5195824954080563 Avg 0.5049300113662418 Std 0.03738718753415776 -- Generation 150 -- Min 0.3291940478928145 Max 0.5195824954080563 Avg 0.501804202451983 Std 0.04042167337407166 -- Generation 160 -- Min 0.31135142511338854 Max 0.5200858444945922 Avg 0.49646703736854625 Std 0.04364843517050569 -- Generation 170 -- Min 0.2936247519572233 Max 0.5200858444945922 Avg 0.4964942215999671 Std 0.048511873381753244 -- Generation 180 -- Min 0.38586517701714423 Max 0.5200858444945922 Avg 0.5065231008078084 Std 0.0302942482518229 -- Generation 190 -- Min 0.2713505032630572 Max 0.5200858444945922 Avg 0.4988626316206023 Std 0.049274621315263875 -- Generation 200 -- Min 0.35911472027105146 Max 0.5200858444945922 Avg 0.5008129295041949 Std 0.04055721064547537 -- Generation 210 -- Min 0.3147558523929756 Max 0.5200858444945922 Avg 0.5019225905535851 Std 0.04044869740054271 -- Generation 220 -- Min 0.33344040073514203 Max 0.5200858444945922 Avg 0.5006039744555095 Std 0.0414407429326869 -- Generation 230 -- Min 0.3287645237799521 Max 0.5200858444945922 Avg 0.4951351998254151 Std 0.046230711425012914 -- Generation 240 -- Min 0.36913309366047237 Max 0.5200858444945922 Avg 0.5073597125214243 Std 0.030685668246137107 -- Generation 250 -- Min 0.33862592775758954 Max 0.5200858444945922 Avg 0.49208315159466937 Std 0.049032300658361325 -- Generation 260 -- Min 0.26920535058639794 Max 0.5200858444945922 Avg 0.49750304420752045 Std 0.04478963400368178 -- Generation 270 -- Min 0.23302896812631202 Max 0.5200858444945922 Avg 0.48333151313085226 Std 0.06039125154042637 -- Generation 280 -- Min 0.27980661611257773 Max 0.5200858444945922 Avg 0.5031669848197974 Std 0.039041473365904265 -- Generation 290 -- Min 0.3837652592388519 Max 0.5200858444945922 Avg 0.5035613157277392 Std 0.03544617887524785 -- Generation 300 -- Min 0.2657276846052902 Max 0.5200858444945922 Avg 0.4979880142750024 Std 0.046409282644479286 -- Generation 310 -- Min 0.372518350744717 Max 0.5200858444945922 Avg 0.5048400932690066 Std 0.03519855548823076 -- Generation 320 -- Min 0.3185678275557034 Max 0.5200858444945922 Avg 0.49458510037792797 Std 0.053579519313367005 -- Generation 330 -- Min 0.30400530955879207 Max 0.5200858444945922 Avg 0.5055724826361745 Std 0.03786569247351094 -- Generation 340 -- Min 0.3409190623826495 Max 0.5200858444945922 Avg 0.5077294208530451 Std 0.032962576524567404 -- Generation 350 -- Min 0.35258394414627253 Max 0.5200858444945922 Avg 0.5010442915210958 Std 0.038681836298794264 -- Generation 360 -- Min 0.29109785568823243 Max 0.5200858444945922 Avg 0.5032397219734771 Std 0.03713663934719863 -- Generation 370 -- Min 0.3876877256055932 Max 0.5200858444945922 Avg 0.4991050230834766 Std 0.0361598330339639 -- Generation 380 -- Min 0.3641963225483854 Max 0.5200858444945922 Avg 0.4997884330587574 Std 0.037879450104093486 -- Generation 390 -- Min 0.2799339664912097 Max 0.5200858444945922 Avg 0.5000421785058127 Std 0.043459186272184626 -- Generation 400 -- Min 0.35904368251547375 Max 0.5200858444945922 Avg 0.5070007776249768 Std 0.028341788875378165 -- Generation 410 -- Min 0.33777929313681715 Max 0.5200858444945922 Avg 0.5048033745487917 Std 0.035882905632099976 -- Generation 420 -- Min 0.2937895939266741 Max 0.5200858444945922 Avg 0.5062930775183697 Std 0.036452976117891556 -- Generation 430 -- Min 0.256629224639921 Max 0.5200858444945922 Avg 0.4918338952489609 Std 0.0571421059264014 -- Generation 440 -- Min 0.31969576201800814 Max 0.5200858444945922 Avg 0.5012701879220954 Std 0.03968221950136355 -- Generation 450 -- Min 0.3778508759234671 Max 0.5200858444945922 Avg 0.5034645828347513 Std 0.03921982458285064 -- Generation 460 -- Min 0.27861936074445554 Max 0.5200858444945922 Avg 0.5035733904279867 Std 0.04461705745833913 -- Generation 470 -- Min 0.2576565870587096 Max 0.5200858444945922 Avg 0.48938462632001817 Std 0.05352510827717209 -- Generation 480 -- Min 0.34140059717748905 Max 0.5200858444945922 Avg 0.503534520072894 Std 0.03684134161599512 -- Generation 490 -- Min 0.3383679133618661 Max 0.5200858444945922 Avg 0.502292320731965 Std 0.03811650319948769 -- Generation 500 -- Min 0.33387561788951636 Max 0.5200858444945922 Avg 0.4981030984016743 Std 0.0436527587410857 -- Generation 510 -- Min 0.36645774756386806 Max 0.5200858444945922 Avg 0.5032992750053681 Std 0.036123858578490875 -- Generation 520 -- Min 0.2948602559219037 Max 0.5200858444945922 Avg 0.5048105797051659 Std 0.037005665428264375 -- Generation 530 -- Min 0.24084611310575801 Max 0.5200858444945922 Avg 0.49263419523675434 Std 0.05952311924656144 -- Generation 540 -- Min 0.31249871457270545 Max 0.5200858444945922 Avg 0.49871128673176257 Std 0.04641239140569965 -- Generation 550 -- Min 0.2851597360771888 Max 0.5200858444945922 Avg 0.49903449304505465 Std 0.04596355530741808 -- Generation 560 -- Min 0.34674061408904644 Max 0.5200858444945922 Avg 0.49733033809466753 Std 0.04584670290051115 -- Generation 570 -- Min 0.3454599222751825 Max 0.5200858444945922 Avg 0.5068623369227769 Std 0.033708038507115366 -- Generation 580 -- Min 0.30353724075066363 Max 0.5200858444945922 Avg 0.4988919148430707 Std 0.044286042644441394 -- Generation 590 -- Min 0.3698029061618254 Max 0.5200858444945922 Avg 0.5092998493356096 Std 0.03181669495924656 -- Generation 600 -- Min 0.33219607241515114 Max 0.5200858444945922 Avg 0.5047592725848682 Std 0.039200215003777156 -- Generation 610 -- Min 0.30383181438875684 Max 0.5200858444945922 Avg 0.4963546968125518 Std 0.04465512276411882 -- Generation 620 -- Min 0.21822291243922945 Max 0.5200858444945922 Avg 0.49927663882431356 Std 0.05253067301477078 -- Generation 630 -- Min 0.3576434110516994 Max 0.5200858444945922 Avg 0.5026339983792648 Std 0.038044096560115356 -- Generation 640 -- Min 0.3298298411539891 Max 0.5200858444945922 Avg 0.5077452670797976 Std 0.032458860382716816 -- Generation 650 -- Min 0.2978750235809279 Max 0.5200858444945922 Avg 0.5027299043108233 Std 0.04283878229771471 -- Generation 660 -- Min 0.277537854137595 Max 0.5200858444945922 Avg 0.5001289540477573 Std 0.045241335800729525 -- Generation 670 -- Min 0.29737685126360447 Max 0.5200858444945922 Avg 0.49213156385116746 Std 0.05214794507779117 -- Generation 680 -- Min 0.3138808639049933 Max 0.5200858444945922 Avg 0.5038665070737436 Std 0.03880315532694796 -- Generation 690 -- Min 0.2504929201653359 Max 0.5200858444945922 Avg 0.49144209152497226 Std 0.05663668013801177 -- Generation 700 -- Min 0.2962680828739199 Max 0.5200858444945922 Avg 0.4943593449943295 Std 0.04838746826832737 -- Generation 710 -- Min 0.3418300686298158 Max 0.5200858444945922 Avg 0.5022998539645144 Std 0.03912060487446796 -- Generation 720 -- Min 0.3539822164824775 Max 0.5200858444945922 Avg 0.5059182072630187 Std 0.034960146516410266 -- Generation 730 -- Min 0.2835038357259865 Max 0.5200858444945922 Avg 0.4982896266149708 Std 0.05016963453853013 -- Generation 740 -- Min 0.2869179048956032 Max 0.5200858444945922 Avg 0.49528612126664195 Std 0.05589014135699822 -- Generation 750 -- Min 0.2515683984195315 Max 0.5200858444945922 Avg 0.5035334003171077 Std 0.04389447000418132 -- Generation 760 -- Min 0.30931350254000717 Max 0.5200858444945922 Avg 0.5035654453452871 Std 0.04222014096353219 -- Generation 770 -- Min 0.31261843404379397 Max 0.5200858444945922 Avg 0.4998338808168826 Std 0.04459740086086278 -- Generation 780 -- Min 0.3498991471369621 Max 0.5200858444945922 Avg 0.4997506062059523 Std 0.04072974940930492 -- Generation 790 -- Min 0.3028047942986727 Max 0.5200858444945922 Avg 0.5042961607143878 Std 0.036417882939722694 -- Generation 800 -- Min 0.3048179336331243 Max 0.5200858444945922 Avg 0.5004901344948725 Std 0.041204256033513284 -- Generation 810 -- Min 0.33546132974969123 Max 0.5200858444945922 Avg 0.5008160111227182 Std 0.03788715907742713 -- Generation 820 -- Min 0.263463133875467 Max 0.5200858444945922 Avg 0.5012755122895297 Std 0.04761962622783142 -- Generation 830 -- Min 0.28946350154837264 Max 0.5200858444945922 Avg 0.5028595224499474 Std 0.0369291170142655 -- Generation 840 -- Min 0.3111548358615445 Max 0.5200858444945922 Avg 0.49884796791958885 Std 0.048628105981068905 -- Generation 850 -- Min 0.3639380738693354 Max 0.5200858444945922 Avg 0.5010595616031087 Std 0.038833317334330035 -- Generation 860 -- Min 0.2899847274045689 Max 0.5200858444945922 Avg 0.4957567229917669 Std 0.049210250846181254 -- Generation 870 -- Min 0.3072212096319639 Max 0.5200858444945922 Avg 0.4998132326238442 Std 0.041479505028355915 -- Generation 880 -- Min 0.37400894271156165 Max 0.5200858444945922 Avg 0.5059401941506797 Std 0.03233787947415543 -- Generation 890 -- Min 0.22447644562394325 Max 0.5200858444945922 Avg 0.48772946356181135 Std 0.058512057799727464 -- Generation 900 -- Min 0.2616430518004057 Max 0.5200858444945922 Avg 0.4902081042415915 Std 0.058816897402807336 -- Generation 910 -- Min 0.3472424532660001 Max 0.5200858444945922 Avg 0.4975806556451508 Std 0.04286681548524503 -- Generation 920 -- Min 0.37693911635716143 Max 0.5200858444945922 Avg 0.5090155125388268 Std 0.02986836596058671 -- Generation 930 -- Min 0.23890579274684667 Max 0.5200858444945922 Avg 0.5007217073907211 Std 0.042382694129063876 -- Generation 940 -- Min 0.37311490362983374 Max 0.5200858444945922 Avg 0.5062357845741914 Std 0.03218195697897546 -- Generation 950 -- Min 0.21830359447087178 Max 0.5200858444945922 Avg 0.4953424092310544 Std 0.05174285467217085 -- Generation 960 -- Min 0.20250221926136405 Max 0.5200858444945922 Avg 0.4968139420400262 Std 0.05158091416336597 -- Generation 970 -- Min 0.36497239656406705 Max 0.5200858444945922 Avg 0.5027439257289524 Std 0.037154044839376565 -- Generation 980 -- Min 0.3064009247861047 Max 0.5200858444945922 Avg 0.5048168729843286 Std 0.03908065538016961 -- Generation 990 -- Min 0.3532265143744648 Max 0.5200858444945922 Avg 0.5049261505574748 Std 0.030676647288226486 -- Generation 1000 -- Min 0.3308617513133268 Max 0.5200858444945922 Avg 0.5049642521680292 Std 0.04085861604855311 -- End of (successful) evolution -- Fitness of the best solution is: 0.5201 Score components in the best solution: #####Begin##### D6Grid D6GridES D6GridInt D6HawkinsGB D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAPhobic D6SASAPercPhilicExpo GASPS GCSSHB GCSHRot GGSSHBExt GGSSVDWExt GPLPSHB GPLPSCHO OECCG3ProDesolv OECCG3ACC OECCG3Metal OECCG4LigDesolv OEPLPSulphur #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.52 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 29.91 EF of the best solution in a fraction of screening data of 0.05: 10.71 EF of the best solution in a fraction of screening data of 0.1: 6.37 BEDROC of the best solution for alpha equals to 160.9: 0.52 BEDROC of the best solution for alpha equals to 32.2: 0.50 BEDROC of the best solution for alpha equals to 16.1: 0.55 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.52 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: 30.13 Std EF for fraction of size 0.01 in bootstrap: 1.86 Mean EF for fraction of size 0.05 in bootstrap: 10.71 Std EF for fraction of size 0.05 in bootstrap: 0.44 Mean EF for fraction of size 0.1 in bootstrap: 6.37 Std EF for fraction of size 0.1 in bootstrap: 0.22 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.52 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.50 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.55 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 D6Hawkins. BEDROC is: 0.17 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.17 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.02 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 D6Hawkins. EF: 12.41 Mean EF for fraction of size 0.01 in bootstrap of best function: 12.09 Std EF for fraction of size 0.01 in bootstrap of best function: 1.32 Best individual scoring functions for fraction of screened data 0.05 is D6Grid. EF: 7.00 Mean EF for fraction of size 0.05 in bootstrap of best function: 7.02 Std EF for fraction of size 0.05 in bootstrap of best function: 0.42 Best individual scoring functions for fraction of screened data 0.1 is D6Grid. EF: 4.85 Mean EF for fraction of size 0.1 in bootstrap of best function: 4.84 Std EF for fraction of size 0.1 in bootstrap of best function: 0.22 Best individual scoring functions for Alpha=160.9 is D6Hawkins. BEDROC is: 0.17 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.17 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=32.2 is D6Grid. BEDROC is: 0.26 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.26 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is D6Grid. BEDROC is: 0.35 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.35 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: 0.08 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 4.68 EF of all functions combination at a fraction of screening data of 0.05: 3.05 EF of all functions combination at a fraction of screening data of 0.1: 2.63 BEDROC of all functions combination for alpha equals to 160.9: 0.08 BEDROC of all functions combination for alpha equals to 32.2: 0.12 BEDROC of all functions combination for alpha equals to 16.1: 0.18 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 64.10 Maximum EF at a fraction of screening data of 0.05: 19.95 Maximum EF at a fraction of screening data of 0.1: 9.98 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 1252.91