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 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 GPLPSPLP correlated with rankings of scores: OEPLP OEPLPNonPolar Ranking of score OEChemgauss3 correlated with rankings of scores: OEChemgauss4 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 Ranking of score OEPLP correlated with rankings of scores: OEPLPNonPolar Number of rankings removed due to correlation :23 Number of rankings not correlated :62 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 GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSHB GPLPSCHO GPLPSMetal GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSMetal OECSHB OECCG3ACC OECCG3Don OECCG3Metal OEChemgauss4 OECCG4Steric OECCG4Clash OECCG4ProDesolv OECCG4LigDesolv OECCG4LigDesolvHB OECCG4HB OEPLPNonPolar OEPLPHB OEPLPSulphur OEShapegauss --Start of GA evolution-- GA will evolv for 1000 generations Evaluated 100 individuals -- Generation 10 -- Min 0.4258471667218655 Max 0.5507915763519968 Avg 0.492955664774885 Std 0.02325856465051171 -- Generation 20 -- Min 0.5128133758884371 Max 0.5900554169900013 Avg 0.5631864536231764 Std 0.01422346856088072 -- Generation 30 -- Min 0.5088595388919424 Max 0.5971206236393476 Avg 0.5814954242261241 Std 0.017359522043839 -- Generation 40 -- Min 0.479883958371875 Max 0.6236433603720343 Avg 0.5932555400405102 Std 0.023370133898061567 -- Generation 50 -- Min 0.4988799301606555 Max 0.6334649035172953 Avg 0.6160258602236961 Std 0.023673726643457793 -- Generation 60 -- Min 0.4957395485993377 Max 0.6407833611883746 Avg 0.6242360000348218 Std 0.02502025243138245 -- Generation 70 -- Min 0.37381495068293485 Max 0.6411553562431751 Avg 0.6286527873054982 Std 0.03468326160464878 -- Generation 80 -- Min 0.47070140125888704 Max 0.6414838090594861 Avg 0.627717373858161 Std 0.03476194999123579 -- Generation 90 -- Min 0.417264299610557 Max 0.6444490057298825 Avg 0.6293998326225618 Std 0.03482775392357993 -- Generation 100 -- Min 0.5141136674754395 Max 0.6482971708908543 Avg 0.6292254187779619 Std 0.03169770612510658 -- Generation 110 -- Min 0.45451662861365305 Max 0.6482971708908543 Avg 0.6305445557532035 Std 0.038278266404040945 -- Generation 120 -- Min 0.4975266893963207 Max 0.6484764361752552 Avg 0.6362711536394344 Std 0.030907889423890462 -- Generation 130 -- Min 0.41256904701870145 Max 0.6560013052933102 Avg 0.630520415775558 Std 0.039700937526340276 -- Generation 140 -- Min 0.29294391038714485 Max 0.6608873524446766 Avg 0.6457942595379168 Std 0.043740655193143935 -- Generation 150 -- Min 0.453537467691768 Max 0.6608873524446766 Avg 0.6469408926507471 Std 0.03648661554849738 -- Generation 160 -- Min 0.5399821734918515 Max 0.6608880406401015 Avg 0.6464395692756401 Std 0.028263944109545962 -- Generation 170 -- Min 0.4896048945993774 Max 0.6608880406401015 Avg 0.6467157698631486 Std 0.034160546607091405 -- Generation 180 -- Min 0.5176949397935787 Max 0.6608880406401015 Avg 0.6418817874861594 Std 0.03616286850267778 -- Generation 190 -- Min 0.42790158922700317 Max 0.6608880406401015 Avg 0.6471734541410303 Std 0.03299640718781829 -- Generation 200 -- Min 0.4668169039218609 Max 0.6608880406401015 Avg 0.6411974184237502 Std 0.037216025995129284 -- Generation 210 -- Min 0.3210253578969575 Max 0.6608886934472428 Avg 0.6334480604914802 Std 0.05688431226439452 -- Generation 220 -- Min 0.4961059089766113 Max 0.6608886934472428 Avg 0.6468638217283262 Std 0.029986651152543342 -- Generation 230 -- Min 0.46438431218032783 Max 0.6608886934472428 Avg 0.6433082041959685 Std 0.036195560159213123 -- Generation 240 -- Min 0.4408973787129113 Max 0.6608886934472428 Avg 0.6492784146123637 Std 0.030600462882710264 -- Generation 250 -- Min 0.34271498804942185 Max 0.6608886934472428 Avg 0.6378621208039091 Std 0.05468697710934711 -- Generation 260 -- Min 0.4710572029375441 Max 0.6608886934472428 Avg 0.6393259518553234 Std 0.044768307057951005 -- Generation 270 -- Min 0.4949984942524098 Max 0.6608886934472428 Avg 0.6417618493289349 Std 0.03844773472104215 -- Generation 280 -- Min 0.49500104163678604 Max 0.6688933765968599 Avg 0.6476109095670202 Std 0.0342081380366354 -- Generation 290 -- Min 0.4590617671547157 Max 0.6688933765968599 Avg 0.6465325355497753 Std 0.044795307142450745 -- Generation 300 -- Min 0.32890761361203386 Max 0.6688933765968599 Avg 0.6493094184912493 Std 0.05430577491429694 -- Generation 310 -- Min 0.4882426651182547 Max 0.6688933765968599 Avg 0.6494209077908155 Std 0.0416553885847477 -- Generation 320 -- Min 0.26201851449435987 Max 0.6688933765968599 Avg 0.6449492053610668 Std 0.05880538922571859 -- Generation 330 -- Min 0.42293568385081115 Max 0.6688933765968599 Avg 0.6451244731754919 Std 0.04631434498689919 -- Generation 340 -- Min 0.28955313098948865 Max 0.6688933765968599 Avg 0.6450833881662064 Std 0.06274683838622687 -- Generation 350 -- Min 0.3230829082713973 Max 0.6688933765968599 Avg 0.652161485925292 Std 0.05160525592743153 -- Generation 360 -- Min 0.5296508662981857 Max 0.6688933765968599 Avg 0.654250155128772 Std 0.03322140346086446 -- Generation 370 -- Min 0.47917565671204865 Max 0.6688933765968599 Avg 0.65094517977582 Std 0.04024573401894133 -- Generation 380 -- Min 0.49166162105060746 Max 0.6688933765968599 Avg 0.6495130681463313 Std 0.04105067878744948 -- Generation 390 -- Min 0.4618929504420746 Max 0.6688933765968599 Avg 0.6521558186493642 Std 0.04130690374241602 -- Generation 400 -- Min 0.4076619334432479 Max 0.6688933765968599 Avg 0.6472443281552451 Std 0.046888094153202914 -- Generation 410 -- Min 0.4343611384010878 Max 0.6688933765968599 Avg 0.6465758807347561 Std 0.0483984135534835 -- Generation 420 -- Min 0.42465559055496954 Max 0.6688933765968599 Avg 0.6308493764134858 Std 0.06357710890744767 -- Generation 430 -- Min 0.41665969359202165 Max 0.6688933765968599 Avg 0.6460230992385806 Std 0.047726990536063954 -- Generation 440 -- Min 0.5095455953027062 Max 0.6688933765968599 Avg 0.653182149693325 Std 0.035951648780763026 -- Generation 450 -- Min 0.3048275591826982 Max 0.6688933765968599 Avg 0.640804447937829 Std 0.06435974953202096 -- Generation 460 -- Min 0.4491302504662569 Max 0.6688933765968599 Avg 0.6564172960336152 Std 0.03706600645184383 -- Generation 470 -- Min 0.4548556559202536 Max 0.6688933765968599 Avg 0.639189046014107 Std 0.047755910329171064 -- Generation 480 -- Min 0.23595970275229167 Max 0.6688933765968599 Avg 0.6392732958607804 Std 0.07412388200309641 -- Generation 490 -- Min 0.36134215378359613 Max 0.6688933765968599 Avg 0.6448846576768104 Std 0.05670144326978057 -- Generation 500 -- Min 0.4743307650431026 Max 0.6688933765968599 Avg 0.6536684711175584 Std 0.03645025183883742 -- Generation 510 -- Min 0.4850819476218434 Max 0.6688933765968599 Avg 0.6536728994870556 Std 0.04091472930296006 -- Generation 520 -- Min 0.33025309249779916 Max 0.6688933765968599 Avg 0.6480978221893237 Std 0.05341124609417404 -- Generation 530 -- Min 0.42884097677602695 Max 0.6688933765968599 Avg 0.6424160151189386 Std 0.05389384955264911 -- Generation 540 -- Min 0.4375353169561664 Max 0.6688933765968599 Avg 0.6509009088109765 Std 0.0459661940959156 -- Generation 550 -- Min 0.5667713524522467 Max 0.6688933765968599 Avg 0.660441888251237 Std 0.022369041748414524 -- Generation 560 -- Min 0.4673247995444702 Max 0.6688933765968599 Avg 0.6495536876195536 Std 0.04425979867325824 -- Generation 570 -- Min 0.45145933348645095 Max 0.6688933765968599 Avg 0.6517979447377473 Std 0.042688251363984665 -- Generation 580 -- Min 0.4313786482832004 Max 0.6688933765968599 Avg 0.650671282503615 Std 0.04549636506069353 -- Generation 590 -- Min 0.4016241185431136 Max 0.6688933765968599 Avg 0.637200333466672 Std 0.06221016871997212 -- Generation 600 -- Min 0.44008154436029673 Max 0.6688933765968599 Avg 0.6504270350931922 Std 0.04503290762309675 -- Generation 610 -- Min 0.39995202785544554 Max 0.6688933765968599 Avg 0.645398088871501 Std 0.05128404213861325 -- Generation 620 -- Min 0.4311662883601206 Max 0.6688933765968599 Avg 0.6502630330504766 Std 0.04433968702819443 -- Generation 630 -- Min 0.46162842066200527 Max 0.6688933765968599 Avg 0.6517668659832704 Std 0.04280432531806476 -- Generation 640 -- Min 0.3702574804938383 Max 0.6688933765968599 Avg 0.6381754347266927 Std 0.06587082875083818 -- Generation 650 -- Min 0.46381457143717986 Max 0.6688933765968599 Avg 0.6473493626238076 Std 0.045757860319179784 -- Generation 660 -- Min 0.4871128280949632 Max 0.6688933765968599 Avg 0.6446466284589853 Std 0.044822433502570085 -- Generation 670 -- Min 0.34889739764982763 Max 0.6688933765968599 Avg 0.6437658822413969 Std 0.05398543710176281 -- Generation 680 -- Min 0.47017951359054694 Max 0.6688933765968599 Avg 0.6524864151515305 Std 0.03757031588451426 -- Generation 690 -- Min 0.5020835530669226 Max 0.6688933765968599 Avg 0.6509206927706611 Std 0.040200032422489096 -- Generation 700 -- Min 0.3732576545770825 Max 0.6688933765968599 Avg 0.6355919053967695 Std 0.059304690855333284 -- Generation 710 -- Min 0.47637546940488723 Max 0.6688933765968599 Avg 0.6477514728619416 Std 0.0485426176810824 -- Generation 720 -- Min 0.47380231845002224 Max 0.6688933765968599 Avg 0.649075580004535 Std 0.04051885890931001 -- Generation 730 -- Min 0.308474359206304 Max 0.6699889536250039 Avg 0.6475532976729815 Std 0.05443263865032462 -- Generation 740 -- Min 0.46030324746852386 Max 0.6688933765968599 Avg 0.6512816902999373 Std 0.043662723816154 -- Generation 750 -- Min 0.4628329769131645 Max 0.6688933765968599 Avg 0.6484620025207296 Std 0.04522953112718206 -- Generation 760 -- Min 0.5399514477323706 Max 0.6688933765968599 Avg 0.6532365396667992 Std 0.03521713993325022 -- Generation 770 -- Min 0.44943202298887175 Max 0.6688933765968599 Avg 0.6447719499322478 Std 0.047312168138336566 -- Generation 780 -- Min 0.34379885867116994 Max 0.6688933765968599 Avg 0.6482880870352835 Std 0.049613030898881784 -- Generation 790 -- Min 0.4140210949231183 Max 0.6688933765968599 Avg 0.6537077463485365 Std 0.038719766580275865 -- Generation 800 -- Min 0.4181336097621737 Max 0.6688933765968599 Avg 0.6373582026293264 Std 0.05764343521841966 -- Generation 810 -- Min 0.47567841594582494 Max 0.6688933765968599 Avg 0.6568525233956344 Std 0.03685356460191384 -- Generation 820 -- Min 0.40317586139199113 Max 0.6688933765968599 Avg 0.6530011142432685 Std 0.045898351297484506 -- Generation 830 -- Min 0.447055651059964 Max 0.6688933765968599 Avg 0.6383196687949715 Std 0.05278462799730411 -- Generation 840 -- Min 0.4878941373828848 Max 0.6688933765968599 Avg 0.6565622846817621 Std 0.03562335342117189 -- Generation 850 -- Min 0.42609927424984523 Max 0.6688933765968599 Avg 0.6461393030248977 Std 0.05136158460082733 -- Generation 860 -- Min 0.3637408592784781 Max 0.6699889536250039 Avg 0.6362886335729984 Std 0.06380559047907494 -- Generation 870 -- Min 0.25041860902765983 Max 0.6796488291556442 Avg 0.6494537049238309 Std 0.05931460420730201 -- Generation 880 -- Min 0.4365172700452376 Max 0.6796488291556442 Avg 0.6583426502759205 Std 0.05060970278048294 -- Generation 890 -- Min 0.4532968685690202 Max 0.6796488291556442 Avg 0.6591245631571512 Std 0.05225558562138388 -- Generation 900 -- Min 0.39790907530498365 Max 0.6796488291556442 Avg 0.6597991198503731 Std 0.04960993473357339 -- Generation 910 -- Min 0.3507426792798106 Max 0.6796488291556442 Avg 0.6471098747557644 Std 0.06302409799091693 -- Generation 920 -- Min 0.3303926094296717 Max 0.6796488291556442 Avg 0.6476917736145292 Std 0.06488212992033142 -- Generation 930 -- Min 0.3808915792679188 Max 0.6796488291556442 Avg 0.6608615530520645 Std 0.050831598602523724 -- Generation 940 -- Min 0.420379695502754 Max 0.6796488291556442 Avg 0.6393536689522742 Std 0.06750980127745335 -- Generation 950 -- Min 0.46210982375247917 Max 0.6796488291556442 Avg 0.6576569562800115 Std 0.050101713852491174 -- Generation 960 -- Min 0.4533938874602974 Max 0.6796488291556442 Avg 0.6547869558901621 Std 0.05433656324061166 -- Generation 970 -- Min 0.39198599504365783 Max 0.6796488291556442 Avg 0.6466918045789584 Std 0.05663275994199943 -- Generation 980 -- Min 0.38219719859573725 Max 0.6796488291556442 Avg 0.6435755147172766 Std 0.06830075130060556 -- Generation 990 -- Min 0.35014386027142363 Max 0.6796488291556442 Avg 0.6498337249129988 Std 0.06086767489862711 -- Generation 1000 -- Min 0.38241942131677487 Max 0.6796488291556442 Avg 0.6399557686643553 Std 0.07240428649333099 -- End of (successful) evolution -- Fitness of the best solution is: 0.6796 Score components in the best solution: #####Begin##### Dock35 D6HawkinsGB D6PbsaSA D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GGSNoSimplex GGSSHBExt GGSSVDWExt GPLPSHB OECCG3Don OECCG4ProDesolv #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.68 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 46.46 EF of the best solution in a fraction of screening data of 0.05: 12.12 EF of the best solution in a fraction of screening data of 0.1: 6.67 BEDROC of the best solution for alpha equals to 160.9: 0.68 BEDROC of the best solution for alpha equals to 32.2: 0.59 BEDROC of the best solution for alpha equals to 16.1: 0.62 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.68 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: 46.74 Std EF for fraction of size 0.01 in bootstrap: 4.63 Mean EF for fraction of size 0.05 in bootstrap: 12.20 Std EF for fraction of size 0.05 in bootstrap: 0.96 Mean EF for fraction of size 0.1 in bootstrap: 6.65 Std EF for fraction of size 0.1 in bootstrap: 0.49 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.68 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: 0.62 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 GGSSHBExt. BEDROC is: 0.50 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.50 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 GGSSHBExt. EF: 34.34 Mean EF for fraction of size 0.01 in bootstrap of best function: 34.26 Std EF for fraction of size 0.01 in bootstrap of best function: 4.47 Best individual scoring functions for fraction of screened data 0.05 is GGSNoSimplex. EF: 9.70 Mean EF for fraction of size 0.05 in bootstrap of best function: 9.70 Std EF for fraction of size 0.05 in bootstrap of best function: 0.98 Best individual scoring functions for fraction of screened data 0.1 is GGSNoSimplex. EF: 6.06 Mean EF for fraction of size 0.1 in bootstrap of best function: 6.06 Std EF for fraction of size 0.1 in bootstrap of best function: 0.48 Best individual scoring functions for Alpha=160.9 is GGSSHBExt. BEDROC is: 0.50 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.50 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.05 Best individual scoring functions for Alpha=32.2 is GGSSHBExt. BEDROC is: 0.43 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.43 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.05 Best individual scoring functions for Alpha=16.1 is GGSNoSimplex. BEDROC is: 0.50 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.50 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: 0.39 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 24.24 EF of all functions combination at a fraction of screening data of 0.05: 8.48 EF of all functions combination at a fraction of screening data of 0.1: 5.45 BEDROC of all functions combination for alpha equals to 160.9: 0.39 BEDROC of all functions combination for alpha equals to 32.2: 0.38 BEDROC of all functions combination for alpha equals to 16.1: 0.44 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 81.82 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: 142.88