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 D6SASAComPhobic Ranking of score D6SASAComLigTot correlated with rankings of scores: D6SASAPercPhobicExpo 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 GCSSHB correlated with rankings of scores: GPLPSHB 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 Ranking of score OECCG4Steric correlated with rankings of scores: OEShapegauss Number of rankings removed due to correlation :22 Number of rankings not correlated :59 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 GCSSLipo GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSHB OEChemgauss3 OECCG3Steric OECCG3Clash OECCG3ProDesolv OECCG3ACC OECCG3Don OEChemgauss4 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 0.26225218122755667 Max 0.4601740155460606 Avg 0.37386416417372215 Std 0.035994497758380886 -- Generation 20 -- Min 0.3823632835181444 Max 0.5022524745668049 Avg 0.47294677982812944 Std 0.024941647227759874 -- Generation 30 -- Min 0.3992656259618147 Max 0.5081013906336046 Avg 0.49061675622955364 Std 0.01962600914628261 -- Generation 40 -- Min 0.4223219443397091 Max 0.5226254731784484 Avg 0.5048522225455904 Std 0.015038341602596194 -- Generation 50 -- Min 0.2634113265385233 Max 0.5287005522798071 Avg 0.507337840438152 Std 0.0410076976405687 -- Generation 60 -- Min 0.31547589011900123 Max 0.5307554153027086 Avg 0.5114126309215397 Std 0.04241777291699366 -- Generation 70 -- Min 0.3758555056169496 Max 0.534174318613337 Avg 0.5189504793248361 Std 0.033077651585861935 -- Generation 80 -- Min 0.45247929628988115 Max 0.534174318613337 Avg 0.524077902176641 Std 0.01997341629145552 -- Generation 90 -- Min 0.2791515100690317 Max 0.5368827461427316 Avg 0.5191796929330595 Std 0.03803441647258087 -- Generation 100 -- Min 0.33617623803912766 Max 0.5402853283111361 Avg 0.5177491102025314 Std 0.04502861670664793 -- Generation 110 -- Min 0.37284928677966717 Max 0.5420028207940896 Avg 0.5247351164758224 Std 0.035940260027013254 -- Generation 120 -- Min 0.3791006482422918 Max 0.5420028207940896 Avg 0.527508276452439 Std 0.032183103069677046 -- Generation 130 -- Min 0.4094830215496151 Max 0.5420028207940896 Avg 0.5321596789026581 Std 0.02562849958320518 -- Generation 140 -- Min 0.29859965334890476 Max 0.5420028207940896 Avg 0.5279231103916681 Std 0.03654238661625541 -- Generation 150 -- Min 0.3648756577941923 Max 0.5420028207940896 Avg 0.5300962249190309 Std 0.034802749539024555 -- Generation 160 -- Min 0.23719896197913098 Max 0.5420028207940896 Avg 0.5281147286704541 Std 0.04200611838295226 -- Generation 170 -- Min 0.34877529309093686 Max 0.5420028207940896 Avg 0.5238718639516641 Std 0.03814413430393369 -- Generation 180 -- Min 0.3899513460508989 Max 0.5420028207940896 Avg 0.5287475689994242 Std 0.03148819989704429 -- Generation 190 -- Min 0.2602798813133322 Max 0.5420028207940896 Avg 0.5254575955110006 Std 0.04329272834261417 -- Generation 200 -- Min 0.3610604498951907 Max 0.5420028207940896 Avg 0.5246756153908545 Std 0.035039960430783404 -- Generation 210 -- Min 0.27878117952895964 Max 0.5420028207940896 Avg 0.528014492985277 Std 0.03791975835709041 -- Generation 220 -- Min 0.336676050769122 Max 0.5420028207940896 Avg 0.5241762685445647 Std 0.03747396271398231 -- Generation 230 -- Min 0.34101251823482104 Max 0.5420028207940896 Avg 0.5251542661411002 Std 0.04161866039675666 -- Generation 240 -- Min 0.32115050353793406 Max 0.5420028207940896 Avg 0.528848002823898 Std 0.034837662171733216 -- Generation 250 -- Min 0.27202381616944227 Max 0.5420028207940896 Avg 0.528840234028705 Std 0.03904962078844465 -- Generation 260 -- Min 0.1704543021000533 Max 0.5420028207940896 Avg 0.5243453262464819 Std 0.04776750171784899 -- Generation 270 -- Min 0.3691872894352128 Max 0.5420028207940896 Avg 0.5321073013827651 Std 0.026974875677458175 -- Generation 280 -- Min 0.4039925153730608 Max 0.5420028207940896 Avg 0.5313236865332557 Std 0.029680710567976037 -- Generation 290 -- Min 0.4084764289202031 Max 0.5420028207940896 Avg 0.529399286965477 Std 0.028153616658174622 -- Generation 300 -- Min 0.3967699042854886 Max 0.5420028207940896 Avg 0.5280195186160165 Std 0.03379989801970946 -- Generation 310 -- Min 0.37556701869996945 Max 0.5420028207940896 Avg 0.5325381105180353 Std 0.025500066288278986 -- Generation 320 -- Min 0.38041950911925876 Max 0.5420028207940896 Avg 0.5266845434921258 Std 0.03201787931745001 -- Generation 330 -- Min 0.3342018031531014 Max 0.5420028207940896 Avg 0.5276820308736472 Std 0.03759553697788852 -- Generation 340 -- Min 0.3140697230064072 Max 0.5420028207940896 Avg 0.5221703035567214 Std 0.043590352677069 -- Generation 350 -- Min 0.3305120588147853 Max 0.5420028207940896 Avg 0.5274493864040286 Std 0.03652259514886234 -- Generation 360 -- Min 0.32719434787311497 Max 0.5420028207940896 Avg 0.5227368357449841 Std 0.04586383989101928 -- Generation 370 -- Min 0.39034041568040306 Max 0.5420028207940896 Avg 0.5312025132114698 Std 0.02757937874779567 -- Generation 380 -- Min 0.3446515118723352 Max 0.5420028207940896 Avg 0.5272799440556393 Std 0.03755310890439063 -- Generation 390 -- Min 0.3357303431844654 Max 0.5420028207940896 Avg 0.5280924721420043 Std 0.0327089529140123 -- Generation 400 -- Min 0.32548898254126185 Max 0.5420028207940896 Avg 0.5262324050043199 Std 0.035375487791920644 -- Generation 410 -- Min 0.35023458302218413 Max 0.5420028207940896 Avg 0.5208287156814088 Std 0.044142229003841175 -- Generation 420 -- Min 0.4353034760607816 Max 0.5420028207940896 Avg 0.5282418225463453 Std 0.027002960300067505 -- Generation 430 -- Min 0.38027938130604777 Max 0.5420028207940896 Avg 0.5250917588176879 Std 0.03379952466985925 -- Generation 440 -- Min 0.37525479363544323 Max 0.5420028207940896 Avg 0.5282700938104806 Std 0.03374991601572542 -- Generation 450 -- Min 0.3476767373741428 Max 0.5420028207940896 Avg 0.5242780643337203 Std 0.042163013359862396 -- Generation 460 -- Min 0.30763867671990713 Max 0.5420028207940896 Avg 0.5278857745409588 Std 0.036868318387215486 -- Generation 470 -- Min 0.28667014591804696 Max 0.5420028207940896 Avg 0.5284710570429347 Std 0.03750799361725288 -- Generation 480 -- Min 0.3898992362599225 Max 0.5420028207940896 Avg 0.5289438584747183 Std 0.03135983693438186 -- Generation 490 -- Min 0.31840646447473187 Max 0.5420028207940896 Avg 0.5313646960989566 Std 0.03273903278303048 -- Generation 500 -- Min 0.4386000019969166 Max 0.5420028207940896 Avg 0.5310560251534084 Std 0.02391091479572191 -- Generation 510 -- Min 0.24901031982008967 Max 0.5420028207940896 Avg 0.518521652597757 Std 0.048641333912376246 -- Generation 520 -- Min 0.3530971740951352 Max 0.5420028207940896 Avg 0.5261959044190112 Std 0.03610155280161597 -- Generation 530 -- Min 0.32177225307212 Max 0.5420028207940896 Avg 0.521693940472357 Std 0.04110536864622805 -- Generation 540 -- Min 0.28502575397634006 Max 0.5420028207940896 Avg 0.5266622728367547 Std 0.040291881356559596 -- Generation 550 -- Min 0.23853426956150262 Max 0.5420028207940896 Avg 0.5218635405373042 Std 0.05675408477294403 -- Generation 560 -- Min 0.35047975116705293 Max 0.5420028207940896 Avg 0.5256402494602551 Std 0.040146014964675444 -- Generation 570 -- Min 0.3692025955491558 Max 0.5420028207940896 Avg 0.5263636547798153 Std 0.03582464078529656 -- Generation 580 -- Min 0.36445337502770836 Max 0.5420028207940896 Avg 0.5238962277531405 Std 0.039014462759328336 -- Generation 590 -- Min 0.3915415384575163 Max 0.5420028207940896 Avg 0.5268781251425796 Std 0.029391353518095586 -- Generation 600 -- Min 0.3984264795116451 Max 0.5420028207940896 Avg 0.5245642964596189 Std 0.036180685109568615 -- Generation 610 -- Min 0.36172791835074614 Max 0.5420028207940896 Avg 0.5281115112519108 Std 0.02989175002774157 -- Generation 620 -- Min 0.39957941835550587 Max 0.5420028207940896 Avg 0.5330287029543511 Std 0.024476471025385086 -- Generation 630 -- Min 0.3257666025177846 Max 0.5420028207940896 Avg 0.5309660771523865 Std 0.03247967135335421 -- Generation 640 -- Min 0.3628393802303274 Max 0.5420028207940896 Avg 0.5220906673996111 Std 0.039542144487988116 -- Generation 650 -- Min 0.36805272058026395 Max 0.5420028207940896 Avg 0.5219099713124881 Std 0.03875419990554897 -- Generation 660 -- Min 0.3027520558140141 Max 0.5420028207940896 Avg 0.5244133955623514 Std 0.04163896512370326 -- Generation 670 -- Min 0.36539674885899226 Max 0.5420028207940896 Avg 0.5264087413404825 Std 0.036675522447370976 -- Generation 680 -- Min 0.31639206328322905 Max 0.5420028207940896 Avg 0.5247715205809278 Std 0.03748844608519274 -- Generation 690 -- Min 0.3576555429082089 Max 0.5420028207940896 Avg 0.5289677352728871 Std 0.03441588380441577 -- Generation 700 -- Min 0.3641496601366095 Max 0.5420028207940896 Avg 0.5274212062609613 Std 0.03365407735268961 -- Generation 710 -- Min 0.34149915001433745 Max 0.5420028207940896 Avg 0.5297915586096835 Std 0.03548181620928431 -- Generation 720 -- Min 0.3264796417442214 Max 0.5420028207940896 Avg 0.5265776737813551 Std 0.03973322478410447 -- Generation 730 -- Min 0.37718700082274675 Max 0.5420028207940896 Avg 0.5291503975014618 Std 0.032752665078664 -- Generation 740 -- Min 0.39825124826322755 Max 0.5420028207940896 Avg 0.5350815313622841 Std 0.021512807940085834 -- Generation 750 -- Min 0.32442030644711484 Max 0.5420028207940896 Avg 0.5248452122358918 Std 0.03764758359285135 -- Generation 760 -- Min 0.36556968526112626 Max 0.5420028207940896 Avg 0.529184146966431 Std 0.03372692093970296 -- Generation 770 -- Min 0.3285453756243582 Max 0.5420028207940896 Avg 0.5231971785749742 Std 0.0398610561956765 -- Generation 780 -- Min 0.26192083775347036 Max 0.5420028207940896 Avg 0.5272395637173108 Std 0.03786282917270123 -- Generation 790 -- Min 0.33929873043673536 Max 0.5420028207940896 Avg 0.5187678102210671 Std 0.04376647688760654 -- Generation 800 -- Min 0.39438052084634073 Max 0.5420028207940896 Avg 0.5241009706365166 Std 0.0363876379226661 -- Generation 810 -- Min 0.33432669071058047 Max 0.5420028207940896 Avg 0.5207831289744653 Std 0.04729820511130696 -- Generation 820 -- Min 0.2505034534843545 Max 0.5420028207940896 Avg 0.5215067006051666 Std 0.04736691633820916 -- Generation 830 -- Min 0.39889322281055256 Max 0.5463988164408005 Avg 0.5251538157590773 Std 0.03635274928904305 -- Generation 840 -- Min 0.3827870937370978 Max 0.5520157739345941 Avg 0.5288888047408788 Std 0.039021182371695516 -- Generation 850 -- Min 0.384296711903956 Max 0.5520157739345941 Avg 0.5399931622697159 Std 0.030914346833054274 -- Generation 860 -- Min 0.33997308277889665 Max 0.5560786691951561 Avg 0.5390065265393738 Std 0.03720223872552682 -- Generation 870 -- Min 0.31675969557797956 Max 0.5560786691951561 Avg 0.538843683181824 Std 0.04078391896628188 -- Generation 880 -- Min 0.3214909780563437 Max 0.5560786691951561 Avg 0.5403691009820139 Std 0.04345806050929468 -- Generation 890 -- Min 0.242799421622026 Max 0.5560786691951561 Avg 0.5385771550683155 Std 0.0409872174491145 -- Generation 900 -- Min 0.35731128991265776 Max 0.5560786691951561 Avg 0.5355874371290945 Std 0.04149372300690989 -- Generation 910 -- Min 0.38815855467613575 Max 0.5560786691951561 Avg 0.5341186392409191 Std 0.04214126744167685 -- Generation 920 -- Min 0.31938887729894033 Max 0.5560786691951561 Avg 0.5373479512582755 Std 0.0469919940936796 -- Generation 930 -- Min 0.3134067806835589 Max 0.5560786691951561 Avg 0.5384256588052991 Std 0.042417375092730934 -- Generation 940 -- Min 0.36255996162340015 Max 0.5560786691951561 Avg 0.5364400923507049 Std 0.04290400000182913 -- Generation 950 -- Min 0.2958160233049522 Max 0.5560786691951561 Avg 0.5416339022666414 Std 0.0391516658622621 -- Generation 960 -- Min 0.3188723997520541 Max 0.5560786691951561 Avg 0.5340954206750559 Std 0.04660449553880451 -- Generation 970 -- Min 0.3492928971829317 Max 0.5560786691951561 Avg 0.5328028879676757 Std 0.04335265469036006 -- Generation 980 -- Min 0.27243226249303526 Max 0.5560786691951561 Avg 0.531323903043978 Std 0.05543154419681382 -- Generation 990 -- Min 0.35444499787250255 Max 0.5560786691951561 Avg 0.5302789735954129 Std 0.04486240961624295 -- Generation 1000 -- Min 0.3235746836665225 Max 0.5560786691951561 Avg 0.5353175693303642 Std 0.04798221611852019 -- End of (successful) evolution -- Fitness of the best solution is: 0.5561 Score components in the best solution: #####Begin##### Dock35 D6PbsaPB D6PbsaSA D6SASAPhobic D6SASAPhilic GASPNoSimplex GCSNoSimplex GCSSLipo GCSHRot GGSNoSimplex GGSSVDWExt GPLPSCHO GPLPDEClash OEChemScore OECCG3Steric OECCG3Clash OECCG3ACC OEPLPHB OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.56 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 35.46 EF of the best solution in a fraction of screening data of 0.05: 10.19 EF of the best solution in a fraction of screening data of 0.1: 5.67 BEDROC of the best solution for alpha equals to 160.9: 0.56 BEDROC of the best solution for alpha equals to 32.2: 0.50 BEDROC of the best solution for alpha equals to 16.1: 0.54 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.55 Std BEDROC for alpha 160.9 in bootstrap: 0.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 35.16 Std EF for fraction of size 0.01 in bootstrap: 4.35 Mean EF for fraction of size 0.05 in bootstrap: 10.23 Std EF for fraction of size 0.05 in bootstrap: 0.95 Mean EF for fraction of size 0.1 in bootstrap: 5.69 Std EF for fraction of size 0.1 in bootstrap: 0.48 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.55 Std BEDROC for alpha 160.9 in bootstrap: 0.05 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.50 Std BEDROC for alpha 32.2 in bootstrap: 0.04 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.53 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 GPLPSCHO. BEDROC is: 0.31 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.31 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 GPLPSCHO. EF: 17.25 Mean EF for fraction of size 0.01 in bootstrap of best function: 17.13 Std EF for fraction of size 0.01 in bootstrap of best function: 3.32 Best individual scoring functions for fraction of screened data 0.05 is Dock35. EF: 7.69 Mean EF for fraction of size 0.05 in bootstrap of best function: 7.70 Std EF for fraction of size 0.05 in bootstrap of best function: 0.96 Best individual scoring functions for fraction of screened data 0.1 is GASPNoSimplex. EF: 5.19 Mean EF for fraction of size 0.1 in bootstrap of best function: 5.24 Std EF for fraction of size 0.1 in bootstrap of best function: 0.49 Best individual scoring functions for Alpha=160.9 is GPLPSCHO. BEDROC is: 0.31 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.31 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: 0.32 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.32 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: 0.40 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.40 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: 14.38 EF of all functions combination at a fraction of screening data of 0.05: 6.54 EF of all functions combination at a fraction of screening data of 0.1: 4.71 BEDROC of all functions combination for alpha equals to 160.9: 0.23 BEDROC of all functions combination for alpha equals to 32.2: 0.29 BEDROC of all functions combination for alpha equals to 16.1: 0.36 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 64.21 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: 90.35