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 D6HawkinsVDW Ranking of score D6ContinuousVDW correlated with rankings of scores: D6Grid D6GridVDW D6HawkinsVDW 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: D6PbsaVDW Ranking of score D6HawkinsSA correlated with rankings of scores: D6PbsaSA Ranking of score D6Pbsa correlated with rankings of scores: D6PbsaVDW 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 OECCG3Steric correlated with rankings of scores: OECCG4Steric 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 D6PbsaVDW D6PbsaPB D6PbsaSA D6SASA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo 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 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 0.47659133446127355 Max 0.7975624262274176 Avg 0.6934263810922822 Std 0.06028114972806461 -- Generation 20 -- Min 0.7856971454416214 Max 0.8940745977024245 Avg 0.8582492745314023 Std 0.02301519564091978 -- Generation 30 -- Min 0.7480366656444886 Max 0.9081767465550412 Avg 0.8883503285788996 Std 0.02043058816564203 -- Generation 40 -- Min 0.8381093541463813 Max 0.9135681552814072 Avg 0.9072127577666795 Std 0.010023734302154459 -- Generation 50 -- Min 0.7740747624905097 Max 0.9267352335368656 Avg 0.9093212719203301 Std 0.020088616880720337 -- Generation 60 -- Min 0.7723480876900664 Max 0.928862611042633 Avg 0.9191180349067589 Std 0.020494962997228132 -- Generation 70 -- Min 0.7162169143167427 Max 0.9335268734241546 Avg 0.9180952391318226 Std 0.029985900359919045 -- Generation 80 -- Min 0.6496075738620443 Max 0.9408286063064961 Avg 0.9210349022455765 Std 0.04649616751896538 -- Generation 90 -- Min 0.6632908249327697 Max 0.942351346614939 Avg 0.925452706199129 Std 0.04152699765508148 -- Generation 100 -- Min 0.473625676451825 Max 0.9427233666306355 Avg 0.9244111099000868 Std 0.06899933488851527 -- Generation 110 -- Min 0.4763805748476597 Max 0.9427233666306355 Avg 0.9194893083731651 Std 0.06423252922194926 -- Generation 120 -- Min 0.6292591746860755 Max 0.9427233666306355 Avg 0.9262203862093312 Std 0.04220879553186692 -- Generation 130 -- Min 0.6646890854667535 Max 0.9429576208753782 Avg 0.9166441314976979 Std 0.05434551556543574 -- Generation 140 -- Min 0.38924512659727134 Max 0.9433158937586866 Avg 0.9157396682236104 Std 0.07406022067964618 -- Generation 150 -- Min 0.636522856907935 Max 0.9442398530598995 Avg 0.9227577139498798 Std 0.05278452942003898 -- Generation 160 -- Min 0.3854780291323447 Max 0.9461414027912911 Avg 0.9180710385417672 Std 0.07912202688425068 -- Generation 170 -- Min 0.714378597570393 Max 0.9461414027912911 Avg 0.9299672496655798 Std 0.0430382015083294 -- Generation 180 -- Min 0.6816472672337087 Max 0.9461414027912911 Avg 0.9199998333815603 Std 0.05301809957700689 -- Generation 190 -- Min 0.655764428724758 Max 0.9461414027912911 Avg 0.9233978681642722 Std 0.055930884611250696 -- Generation 200 -- Min 0.4740811339316594 Max 0.9461414027912911 Avg 0.9184964384102854 Std 0.07055667566040065 -- Generation 210 -- Min 0.4498553810730807 Max 0.9461414027912911 Avg 0.9235254013146631 Std 0.07505359502071654 -- Generation 220 -- Min 0.7383921175587236 Max 0.9461414027912911 Avg 0.9312495244719879 Std 0.03996220310487653 -- Generation 230 -- Min 0.5378732815810316 Max 0.9461414027912911 Avg 0.9113849655429266 Std 0.07548784473000318 -- Generation 240 -- Min 0.7717807285809364 Max 0.9461414027912911 Avg 0.9327383617951187 Std 0.036941368325081186 -- Generation 250 -- Min 0.5796180107708573 Max 0.9461414027912911 Avg 0.9277693505836795 Std 0.052631043725124296 -- Generation 260 -- Min 0.6769229689265867 Max 0.9461414027912911 Avg 0.9318226181285704 Std 0.048117624221895625 -- Generation 270 -- Min 0.6879011327420931 Max 0.9461414027912911 Avg 0.9226504615654395 Std 0.051469523193722624 -- Generation 280 -- Min 0.40401615719976336 Max 0.9461414027912911 Avg 0.9077200984099275 Std 0.09673097044252842 -- Generation 290 -- Min 0.5678086106180905 Max 0.9461414027912911 Avg 0.9252656688911616 Std 0.057199569604978455 -- Generation 300 -- Min 0.5889184977259847 Max 0.9461414027912911 Avg 0.9219268957763852 Std 0.06020425600044058 -- Generation 310 -- Min 0.48926535623154777 Max 0.9461414027912911 Avg 0.9275368782700701 Std 0.058350869171001525 -- Generation 320 -- Min 0.5009866099703844 Max 0.9461414027912911 Avg 0.9263296762706605 Std 0.06047513627597334 -- Generation 330 -- Min 0.4419966484682716 Max 0.9461414027912911 Avg 0.915507919851846 Std 0.0861795463060624 -- Generation 340 -- Min 0.5689947531617564 Max 0.9461414027912911 Avg 0.9174329747748176 Std 0.0696037028979883 -- Generation 350 -- Min 0.739970378578942 Max 0.9461414027912911 Avg 0.9283378165537378 Std 0.044424153005345225 -- Generation 360 -- Min 0.6201339823313993 Max 0.9461414027912911 Avg 0.9302058550985057 Std 0.046866086301578035 -- Generation 370 -- Min 0.5066654291158887 Max 0.9461414027912911 Avg 0.9223308336097763 Std 0.06892991633945689 -- Generation 380 -- Min 0.7051147581948237 Max 0.9461414027912911 Avg 0.9290406880655084 Std 0.04211945654904474 -- Generation 390 -- Min 0.5442718287557298 Max 0.9461414027912911 Avg 0.9297308036759999 Std 0.050178569699291034 -- Generation 400 -- Min 0.653203617829635 Max 0.9461414027912911 Avg 0.9152185230510882 Std 0.06218990616296588 -- Generation 410 -- Min 0.461873645894435 Max 0.9461414027912911 Avg 0.9248750402296565 Std 0.06302522862297118 -- Generation 420 -- Min 0.492683242579338 Max 0.9461414027912911 Avg 0.9191100595555516 Std 0.06526385103007115 -- Generation 430 -- Min 0.3278068712149208 Max 0.9461414027912911 Avg 0.9035501703798756 Std 0.11024657975897141 -- Generation 440 -- Min 0.4172771660616002 Max 0.9461414027912911 Avg 0.9142559462236309 Std 0.09478410807778592 -- Generation 450 -- Min 0.635683442002591 Max 0.9461414027912911 Avg 0.9295586832425823 Std 0.04833500713987845 -- Generation 460 -- Min 0.3132047289824431 Max 0.9461414027912911 Avg 0.9049914780837434 Std 0.11433105551663868 -- Generation 470 -- Min 0.6392664302191625 Max 0.9461414027912911 Avg 0.9287950962459977 Std 0.048418008937758765 -- Generation 480 -- Min 0.4987803015973128 Max 0.9461414027912911 Avg 0.9224230300512333 Std 0.06377883927902969 -- Generation 490 -- Min 0.7528922572623079 Max 0.9461414027912911 Avg 0.9279855418404496 Std 0.04142434468565401 -- Generation 500 -- Min 0.45128906988204326 Max 0.9461414027912911 Avg 0.9170760546779709 Std 0.07996325526413547 -- Generation 510 -- Min 0.49415841492188517 Max 0.9461414027912911 Avg 0.9185631628863595 Std 0.06545562426339191 -- Generation 520 -- Min 0.4291154415510604 Max 0.9461414027912911 Avg 0.9246673442128427 Std 0.06889036808317944 -- Generation 530 -- Min 0.6144808839708877 Max 0.9461414027912911 Avg 0.9281384189648336 Std 0.051016698761442755 -- Generation 540 -- Min 0.18330371395051975 Max 0.9461414027912911 Avg 0.9232547062207059 Std 0.08386706883008796 -- Generation 550 -- Min 0.6370856552772167 Max 0.9461414027912911 Avg 0.926523595812496 Std 0.052344105596541644 -- Generation 560 -- Min 0.5684897067425925 Max 0.9461414027912911 Avg 0.9186774119613331 Std 0.06918856274212395 -- Generation 570 -- Min 0.7131501892787682 Max 0.9461414027912911 Avg 0.9277024193727346 Std 0.04591154836486113 -- Generation 580 -- Min 0.44525909754114706 Max 0.9461414027912911 Avg 0.9240533794622197 Std 0.06791301089237983 -- Generation 590 -- Min 0.5194549401744096 Max 0.9461414027912911 Avg 0.9276304059847699 Std 0.062016813480884614 -- Generation 600 -- Min 0.7011475952423241 Max 0.9461414027912911 Avg 0.9289108424346587 Std 0.04408546754461153 -- Generation 610 -- Min 0.506548763519139 Max 0.9461414027912911 Avg 0.9144027210905104 Std 0.07299500886083797 -- Generation 620 -- Min 0.6898482476060951 Max 0.9461414027912911 Avg 0.9262767027018439 Std 0.050287200540671824 -- Generation 630 -- Min 0.47995699524238933 Max 0.9461414027912911 Avg 0.9298421611855417 Std 0.05897377553900207 -- Generation 640 -- Min 0.5977982839115381 Max 0.9461414027912911 Avg 0.9220860276632749 Std 0.05826383284011098 -- Generation 650 -- Min 0.43012160454309495 Max 0.9461414027912911 Avg 0.9206860278027107 Std 0.07677675075271469 -- Generation 660 -- Min 0.3949610227156632 Max 0.9461414027912911 Avg 0.9191649868354059 Std 0.07377774081066248 -- Generation 670 -- Min 0.46670998905795225 Max 0.9461414027912911 Avg 0.9258777951235477 Std 0.060880678092375025 -- Generation 680 -- Min 0.4712282094359047 Max 0.9461414027912911 Avg 0.9157320222057719 Std 0.06882952481892587 -- Generation 690 -- Min 0.4355235547287435 Max 0.9461414027912911 Avg 0.9150955938792902 Std 0.08205239492297708 -- Generation 700 -- Min 0.3295594018338187 Max 0.9461414027912911 Avg 0.9162769918459328 Std 0.09648317606430935 -- Generation 710 -- Min 0.7179166728769619 Max 0.9461414027912911 Avg 0.9320808782090757 Std 0.04024524082039058 -- Generation 720 -- Min 0.3937066327993568 Max 0.9461414027912911 Avg 0.914820572248177 Std 0.08418115522616275 -- Generation 730 -- Min 0.4619943761819638 Max 0.9461414027912911 Avg 0.92589727640663 Std 0.06660499934298433 -- Generation 740 -- Min 0.36793712682039226 Max 0.9461414027912911 Avg 0.9187703340806265 Std 0.07828422591911363 -- Generation 750 -- Min 0.7895470037636042 Max 0.9461414027912911 Avg 0.9279404287039893 Std 0.03762771623075988 -- Generation 760 -- Min 0.47156544602313116 Max 0.9461414027912911 Avg 0.921898415870283 Std 0.07090958258485958 -- Generation 770 -- Min 0.6194234295184464 Max 0.9461414027912911 Avg 0.9319124699937027 Std 0.047782772027436214 -- Generation 780 -- Min 0.5638629914139361 Max 0.9461414027912911 Avg 0.9190555677513284 Std 0.06845383673676264 -- Generation 790 -- Min 0.4765774790515725 Max 0.9461414027912911 Avg 0.9225897308012125 Std 0.07579480007348686 -- Generation 800 -- Min 0.626371514430487 Max 0.9461414027912911 Avg 0.9178486018766943 Std 0.05790320293271745 -- Generation 810 -- Min 0.6047184721271597 Max 0.9461414027912911 Avg 0.9203924026649705 Std 0.05760247194864381 -- Generation 820 -- Min 0.7077884432141295 Max 0.9461414027912911 Avg 0.926315380611469 Std 0.04769723147553446 -- Generation 830 -- Min 0.48022341228528426 Max 0.9461414027912911 Avg 0.9164721177217927 Std 0.07835924246380913 -- Generation 840 -- Min 0.4464659870776501 Max 0.9461414027912911 Avg 0.9189845697637148 Std 0.06991125127052153 -- Generation 850 -- Min 0.41800073557627065 Max 0.9461414027912911 Avg 0.9190587383133173 Std 0.07993148481198112 -- Generation 860 -- Min 0.5984690981926198 Max 0.9461414027912911 Avg 0.9174226000275937 Std 0.07678720061266674 -- Generation 870 -- Min 0.6635469692224463 Max 0.9461414027912911 Avg 0.9331380716651758 Std 0.03733071655023087 -- Generation 880 -- Min 0.7727999629099019 Max 0.9461414027912911 Avg 0.9350744959831229 Std 0.03218860619716308 -- Generation 890 -- Min 0.5441171090405464 Max 0.9461414027912911 Avg 0.9237926756319615 Std 0.06663241169164331 -- Generation 900 -- Min 0.6255250424709253 Max 0.9461414027912911 Avg 0.9208527363638679 Std 0.06658825532717559 -- Generation 910 -- Min 0.42673226977791584 Max 0.9461414027912911 Avg 0.9250909270579614 Std 0.07310869491160696 -- Generation 920 -- Min 0.3112591763297965 Max 0.9461414027912911 Avg 0.9135918956322783 Std 0.10610350023711346 -- Generation 930 -- Min 0.3307077094787066 Max 0.9461414027912911 Avg 0.9225956336738959 Std 0.07559697065233144 -- Generation 940 -- Min 0.6853661832755165 Max 0.9461414027912911 Avg 0.9260245745631371 Std 0.05362370503490095 -- Generation 950 -- Min 0.37431833180750124 Max 0.9461414027912911 Avg 0.9080257480491412 Std 0.09868021360384314 -- Generation 960 -- Min 0.3728427501916477 Max 0.9461414027912911 Avg 0.9011258540171202 Std 0.09755378592244718 -- Generation 970 -- Min 0.39515285486799867 Max 0.9461414027912911 Avg 0.9005532045975825 Std 0.1006683550014832 -- Generation 980 -- Min 0.5957538360762303 Max 0.9461414027912911 Avg 0.9267150150353625 Std 0.05866111272366256 -- Generation 990 -- Min 0.5261585252832728 Max 0.9461414027912911 Avg 0.924839329008635 Std 0.06103913081855309 -- Generation 1000 -- Min 0.6435887329838861 Max 0.9461414027912911 Avg 0.9261966245653224 Std 0.05260000702860601 -- End of (successful) evolution -- Fitness of the best solution is: 0.9461 Score components in the best solution: #####Begin##### Dock35 D6GridES D6HawkinsES D6HawkinsGB D6PbsaSA D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPS GCSDG GGSSHBExt GGSSVDWExt OECCG3ProDesolv OECCG4LigDesolv OECCG4HB OEPLPHB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.95 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 55.50 EF of the best solution in a fraction of screening data of 0.05: 16.81 EF of the best solution in a fraction of screening data of 0.1: 8.59 BEDROC of the best solution for alpha equals to 160.9: 0.95 BEDROC of the best solution for alpha equals to 32.2: 0.86 BEDROC of the best solution for alpha equals to 16.1: 0.86 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.95 Std BEDROC for alpha 160.9 in bootstrap: 0.01 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 55.11 Std EF for fraction of size 0.01 in bootstrap: 0.71 Mean EF for fraction of size 0.05 in bootstrap: 16.79 Std EF for fraction of size 0.05 in bootstrap: 0.67 Mean EF for fraction of size 0.1 in bootstrap: 8.60 Std EF for fraction of size 0.1 in bootstrap: 0.32 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.95 Std BEDROC for alpha 160.9 in bootstrap: 0.01 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.86 Std BEDROC for alpha 32.2 in bootstrap: 0.03 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.86 Std BEDROC for alpha 16.1 in bootstrap: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Best performing scoring function or component. Performance anlyses include bootstrap cross-validation results: Best individual scoring functions for Alpha=160.9 is GASPS. BEDROC is: 0.90 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.90 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 GASPNoSimplex. EF: 55.50 Mean EF for fraction of size 0.01 in bootstrap of best function: 55.00 Std EF for fraction of size 0.01 in bootstrap of best function: 1.06 Best individual scoring functions for fraction of screened data 0.05 is Dock35. EF: 15.06 Mean EF for fraction of size 0.05 in bootstrap of best function: 15.01 Std EF for fraction of size 0.05 in bootstrap of best function: 0.79 Best individual scoring functions for fraction of screened data 0.1 is Dock35. EF: 8.07 Mean EF for fraction of size 0.1 in bootstrap of best function: 8.04 Std EF for fraction of size 0.1 in bootstrap of best function: 0.37 Best individual scoring functions for Alpha=160.9 is GASPS. BEDROC is: 0.90 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.90 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=32.2 is GASPS. BEDROC is: 0.76 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.75 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.03 Best individual scoring functions for Alpha=16.1 is GASPS. BEDROC is: 0.76 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.76 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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: 11.27 EF of all functions combination at a fraction of screening data of 0.05: 7.53 EF of all functions combination at a fraction of screening data of 0.1: 5.87 BEDROC of all functions combination for alpha equals to 160.9: 0.23 BEDROC of all functions combination for alpha equals to 32.2: 0.33 BEDROC of all functions combination for alpha equals to 16.1: 0.43 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 55.50 Maximum EF at a fraction of screening data of 0.05: 19.78 Maximum EF at a fraction of screening data of 0.1: 9.91 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 101.90