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 D6Hawkins D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6ContinuousVDW correlated with rankings of scores: D6Grid D6GridVDW D6Hawkins D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES Ranking of score D6Grid correlated with rankings of scores: D6GridVDW D6Hawkins D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6GridVDW correlated with rankings of scores: D6Hawkins D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6Hawkins 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 Ranking of score D6SASAPercPhobicExpo correlated with rankings of scores: D6SASAComPhobic Ranking of score D6SASAPercPhilicExpo correlated with rankings of scores: D6SASAComPhilic 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 OECSClash Ranking of score GASPDeInt correlated with rankings of scores: GCSDeInt Ranking of score GChemscore correlated with rankings of scores: GCSNoSimplex Ranking of score GCSDG correlated with rankings of scores: GCSSLipo Ranking of score GCSSHB correlated with rankings of scores: GPLPSHB Ranking of score GCSSLipo correlated with rankings of scores: OECSLipo Ranking of score GCSDeClash correlated with rankings of scores: OECSClash OECCG3Clash OECCG4Clash Ranking of score GGoldscore correlated with rankings of scores: GGSNoSimplex Ranking of score GPlp correlated with rankings of scores: GPLPNoSimplex Ranking of score OECSClash correlated with rankings of scores: OECCG3Clash OECCG4Clash 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 Number of rankings removed due to correlation :30 Number of rankings not correlated :51 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSHRot GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSLipo OECSHB 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 0.6964018695724655 Max 0.9097345545616905 Avg 0.8468177315884663 Std 0.03649539826616777 -- Generation 20 -- Min 0.859730221905795 Max 0.9245421884127417 Avg 0.911420761297613 Std 0.013635554518244782 -- Generation 30 -- Min 0.7530212925362637 Max 0.9351602193441552 Avg 0.9159468333931131 Std 0.032006643073618404 -- Generation 40 -- Min 0.7696949134388273 Max 0.9378372222678882 Avg 0.9271856885501901 Std 0.023092186995915268 -- Generation 50 -- Min 0.8131147741471909 Max 0.9404537951249988 Avg 0.9311283955909309 Std 0.02082130231744303 -- Generation 60 -- Min 0.5560534587158333 Max 0.9406382966368112 Avg 0.9273071315383951 Std 0.047381967759067244 -- Generation 70 -- Min 0.6878745981569826 Max 0.9428042756443192 Avg 0.9332262920866683 Std 0.029630866536673302 -- Generation 80 -- Min 0.3837101936552673 Max 0.9428042756443192 Avg 0.9285597043682366 Std 0.05956170866831717 -- Generation 90 -- Min 0.8433399077083419 Max 0.9428042756443192 Avg 0.9349698431598354 Std 0.020979279108992395 -- Generation 100 -- Min 0.8131590386131716 Max 0.9428042756443192 Avg 0.9352867351198724 Std 0.020099610240254747 -- Generation 110 -- Min 0.8209702829964409 Max 0.9428042756443192 Avg 0.9333108423592351 Std 0.024525646949095783 -- Generation 120 -- Min 0.17927963551772472 Max 0.9428599460222645 Avg 0.9291213419730565 Std 0.07750549798346842 -- Generation 130 -- Min 0.8318997720644979 Max 0.9433888174119597 Avg 0.9348155156783094 Std 0.020311498187577555 -- Generation 140 -- Min 0.7683900740104901 Max 0.9439065982137286 Avg 0.9300173405749943 Std 0.028631958214034064 -- Generation 150 -- Min 0.676627053526095 Max 0.9447410784689421 Avg 0.9340080023444725 Std 0.03133595791528806 -- Generation 160 -- Min 0.7594714193084613 Max 0.9447410784689421 Avg 0.9321030993086932 Std 0.0315249759692346 -- Generation 170 -- Min 0.8202847252520097 Max 0.9453296980111546 Avg 0.9303296249815013 Std 0.026878323074609366 -- Generation 180 -- Min 0.8582025102423751 Max 0.9453296980111546 Avg 0.9379444547188756 Std 0.01896354079417167 -- Generation 190 -- Min 0.53162635811433 Max 0.9453296980111546 Avg 0.9324867265374873 Std 0.04999064058449732 -- Generation 200 -- Min 0.8006255694348526 Max 0.9453296980111546 Avg 0.9354570998933894 Std 0.02156165160240842 -- Generation 210 -- Min 0.8037946133796419 Max 0.9453296980111546 Avg 0.939607193073298 Std 0.020223497794533335 -- Generation 220 -- Min 0.8105013022262035 Max 0.9453296980111546 Avg 0.9346992421095931 Std 0.02611919025976445 -- Generation 230 -- Min 0.793219027620319 Max 0.9453296980111546 Avg 0.934650841635942 Std 0.027676003073184928 -- Generation 240 -- Min 0.8413335491421992 Max 0.9483795827144453 Avg 0.9354817813548572 Std 0.021981016368011284 -- Generation 250 -- Min 0.7665704390166427 Max 0.948440529661671 Avg 0.9371725761028263 Std 0.02736853019596398 -- Generation 260 -- Min 0.5778118268105628 Max 0.948440529661671 Avg 0.9302920190608073 Std 0.05971431898370342 -- Generation 270 -- Min 0.6576960361748748 Max 0.948440529661671 Avg 0.9365633147126791 Std 0.037355360046766595 -- Generation 280 -- Min 0.8358709381173643 Max 0.948440529661671 Avg 0.9404705521385384 Std 0.02137425432392435 -- Generation 290 -- Min 0.7133230135552119 Max 0.948440529661671 Avg 0.9337204141597042 Std 0.037070308054322265 -- Generation 300 -- Min 0.7509593711810313 Max 0.9496778161278184 Avg 0.9387587815467049 Std 0.026610210005823278 -- Generation 310 -- Min 0.7271873755456969 Max 0.9496778161278184 Avg 0.9357058407866249 Std 0.033841225695624075 -- Generation 320 -- Min 0.7299216064940519 Max 0.9496778161278184 Avg 0.9355238251632336 Std 0.037619942251149556 -- Generation 330 -- Min 0.36247240171558914 Max 0.9496778161278184 Avg 0.9350050337602986 Std 0.06448327504898854 -- Generation 340 -- Min 0.4482108553533218 Max 0.9496778161278184 Avg 0.9313084270901723 Std 0.056940764498084426 -- Generation 350 -- Min 0.6914085233493037 Max 0.9496778161278184 Avg 0.9347530090985131 Std 0.04267242713454647 -- Generation 360 -- Min 0.4729447841479512 Max 0.9496778161278184 Avg 0.9288467687015017 Std 0.05553064015293689 -- Generation 370 -- Min 0.744489492896963 Max 0.9496778161278184 Avg 0.9323544225067818 Std 0.038841870452307865 -- Generation 380 -- Min 0.7333588731969295 Max 0.9496778161278184 Avg 0.9374804388283959 Std 0.033597215005121445 -- Generation 390 -- Min 0.16139258930311973 Max 0.9496778161278184 Avg 0.9320032871470461 Std 0.08172177632291733 -- Generation 400 -- Min 0.7592912315764367 Max 0.9496778161278184 Avg 0.9365594364398696 Std 0.03325325783831559 -- Generation 410 -- Min 0.4766644396513952 Max 0.9496778161278184 Avg 0.9281525488900134 Std 0.0698281482866617 -- Generation 420 -- Min 0.5847550163285528 Max 0.9507634433596955 Avg 0.9360195978188969 Std 0.04300836542801261 -- Generation 430 -- Min 0.7338329626477182 Max 0.9507634433596955 Avg 0.9349340673338411 Std 0.04188322249709441 -- Generation 440 -- Min 0.7644188567692374 Max 0.9507634433596955 Avg 0.9324832265207023 Std 0.03979426040509284 -- Generation 450 -- Min 0.7643728024100798 Max 0.9507634433596955 Avg 0.9417157259417667 Std 0.03155746793395715 -- Generation 460 -- Min 0.6874020700758533 Max 0.9507634433596955 Avg 0.9391904538332341 Std 0.0359360376917729 -- Generation 470 -- Min 0.5185195062836104 Max 0.9507634433596955 Avg 0.9314708419069052 Std 0.05520226580642849 -- Generation 480 -- Min 0.71471201707005 Max 0.9507634433596955 Avg 0.9391639998089975 Std 0.035127698833593436 -- Generation 490 -- Min 0.3777656180264989 Max 0.9507634433596955 Avg 0.9278161408705319 Std 0.07244436237618798 -- Generation 500 -- Min 0.7790802859110338 Max 0.9507634433596955 Avg 0.9423205136653212 Std 0.025335101455733693 -- Generation 510 -- Min 0.6320917618047255 Max 0.9507634433596955 Avg 0.9300674309726296 Std 0.05072615917902689 -- Generation 520 -- Min 0.8023345429567652 Max 0.9507634433596955 Avg 0.9389187673234732 Std 0.02821262176174657 -- Generation 530 -- Min 0.7592303784327296 Max 0.9507634433596955 Avg 0.939357873252557 Std 0.028519711136663104 -- Generation 540 -- Min 0.655416873018824 Max 0.9507634433596955 Avg 0.9319400859099474 Std 0.04944202728047104 -- Generation 550 -- Min 0.8162820429406804 Max 0.9507634433596955 Avg 0.9401525755397419 Std 0.027746134066881763 -- Generation 560 -- Min 0.7550098136143516 Max 0.9507634433596955 Avg 0.9406473339797146 Std 0.02844485080467623 -- Generation 570 -- Min 0.8696993128261582 Max 0.9507634433596955 Avg 0.945668500093874 Std 0.013606773143894328 -- Generation 580 -- Min 0.8181666047580907 Max 0.9507634433596955 Avg 0.9399095947734188 Std 0.025548814924144743 -- Generation 590 -- Min 0.6087866507826274 Max 0.9507634433596955 Avg 0.9315825138204825 Std 0.05110336776771874 -- Generation 600 -- Min 0.6686534763755181 Max 0.9507634433596955 Avg 0.9366956749428236 Std 0.03835840656845002 -- Generation 610 -- Min 0.7560542889808164 Max 0.9507634433596955 Avg 0.937960997691077 Std 0.03340966697753495 -- Generation 620 -- Min 0.7535580583125959 Max 0.9507634433596955 Avg 0.938400949843043 Std 0.03192137068291275 -- Generation 630 -- Min 0.6893765407906917 Max 0.9507634433596955 Avg 0.9401461003648934 Std 0.032118719897870115 -- Generation 640 -- Min 0.7676088612127129 Max 0.9507634433596955 Avg 0.9391791333166044 Std 0.03156520123394914 -- Generation 650 -- Min 0.4935288431509002 Max 0.9507634433596955 Avg 0.926216008464432 Std 0.06292995377175041 -- Generation 660 -- Min 0.8572311633295119 Max 0.9507634433596955 Avg 0.9440846351744887 Std 0.01910640029005831 -- Generation 670 -- Min 0.6017541944858847 Max 0.9507634433596955 Avg 0.9373199812630761 Std 0.04098381647095244 -- Generation 680 -- Min 0.593682266817385 Max 0.9507634433596955 Avg 0.9326623968410586 Std 0.04621869409967308 -- Generation 690 -- Min 0.7960740856462049 Max 0.9507634433596955 Avg 0.9370978567138747 Std 0.03205303472427228 -- Generation 700 -- Min 0.4897139768717765 Max 0.9507634433596955 Avg 0.9308571790019202 Std 0.06477597527675706 -- Generation 710 -- Min 0.4569447681706745 Max 0.9507634433596955 Avg 0.930525378276784 Std 0.07614645144720018 -- Generation 720 -- Min 0.5699799310607859 Max 0.9507634433596955 Avg 0.9299162759416998 Std 0.06154697536904785 -- Generation 730 -- Min 0.5162710976860369 Max 0.9507634433596955 Avg 0.929859613298979 Std 0.06169991433835472 -- Generation 740 -- Min 0.8165408476642504 Max 0.9507634433596955 Avg 0.9414664784997271 Std 0.024977854599000707 -- Generation 750 -- Min 0.5051920393618408 Max 0.9507634433596955 Avg 0.92815616385219 Std 0.06283966072227802 -- Generation 760 -- Min 0.8455795185842144 Max 0.9507634433596955 Avg 0.9422135836093873 Std 0.02228394291543415 -- Generation 770 -- Min 0.7298797389726452 Max 0.9507634433596955 Avg 0.9369616888260012 Std 0.032676082751987814 -- Generation 780 -- Min 0.7726972611420779 Max 0.9507634433596955 Avg 0.9391868082029045 Std 0.026758528464983715 -- Generation 790 -- Min 0.7491529142142103 Max 0.9507634433596955 Avg 0.9382024803122307 Std 0.029757452042091945 -- Generation 800 -- Min 0.7616093131546954 Max 0.9507634433596955 Avg 0.9392551478053299 Std 0.0317440692415144 -- Generation 810 -- Min 0.5395035187395567 Max 0.9507634433596955 Avg 0.9282530217876871 Std 0.06325668308537015 -- Generation 820 -- Min 0.6079888972572619 Max 0.9507634433596955 Avg 0.9399074553142397 Std 0.04011157550861439 -- Generation 830 -- Min 0.7788455827194521 Max 0.9507634433596955 Avg 0.9387095282807129 Std 0.030805475976340438 -- Generation 840 -- Min 0.6823000759689419 Max 0.9507634433596955 Avg 0.9357168652061982 Std 0.04919501674706899 -- Generation 850 -- Min 0.7490985039972777 Max 0.9507634433596955 Avg 0.9393553849557325 Std 0.03426943093127506 -- Generation 860 -- Min 0.8192861714992139 Max 0.9507634433596955 Avg 0.9389986228857695 Std 0.026222779943176518 -- Generation 870 -- Min 0.5841389816370712 Max 0.9507634433596955 Avg 0.9347867441835983 Std 0.0458133080230506 -- Generation 880 -- Min 0.37477423411810373 Max 0.9507634433596955 Avg 0.9360648163641262 Std 0.06094900845332385 -- Generation 890 -- Min 0.6790863891119479 Max 0.9507634433596955 Avg 0.9337879179823763 Std 0.04830935722089954 -- Generation 900 -- Min 0.8079951754171679 Max 0.9507634433596955 Avg 0.940257422933475 Std 0.028534207499410574 -- Generation 910 -- Min 0.6448663048349542 Max 0.9507634433596955 Avg 0.9349889910932956 Std 0.04277143949229948 -- Generation 920 -- Min 0.6986792735080217 Max 0.9507634433596955 Avg 0.9387589824539903 Std 0.03416555538710401 -- Generation 930 -- Min 0.8606455914295954 Max 0.9507634433596955 Avg 0.9444723260641471 Std 0.015345025317196798 -- Generation 940 -- Min 0.842044527090606 Max 0.9507634433596955 Avg 0.9423801853786611 Std 0.020106159221543213 -- Generation 950 -- Min 0.6172569355788048 Max 0.9507634433596955 Avg 0.9375375260489622 Std 0.04296841530350289 -- Generation 960 -- Min 0.783201908659895 Max 0.9507634433596955 Avg 0.9382028904553122 Std 0.0286445331077867 -- Generation 970 -- Min 0.7943362983076732 Max 0.9507634433596955 Avg 0.9368028981946734 Std 0.031056025857229663 -- Generation 980 -- Min 0.7410388292457608 Max 0.9507634433596955 Avg 0.9374014601806602 Std 0.03358645828720352 -- Generation 990 -- Min 0.5795462817720285 Max 0.9507634433596955 Avg 0.930512128908828 Std 0.05826887772387211 -- Generation 1000 -- Min 0.7233392578380289 Max 0.9507634433596955 Avg 0.9347411054121012 Std 0.035292800379210267 -- End of (successful) evolution -- Fitness of the best solution is: 0.9508 Score components in the best solution: #####Begin##### D6GridES D6HawkinsES D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASAOther GCSHRot GPLPSCHO OECCG4ProDesolv OECCG4LigDesolv OECCG4LigDesolvHB OEPLPNonPolar #####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: 53.25 EF of the best solution in a fraction of screening data of 0.05: 16.97 EF of the best solution in a fraction of screening data of 0.1: 8.58 BEDROC of the best solution for alpha equals to 160.9: 0.95 BEDROC of the best solution for alpha equals to 32.2: 0.87 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: 53.17 Std EF for fraction of size 0.01 in bootstrap: 0.36 Mean EF for fraction of size 0.05 in bootstrap: 16.97 Std EF for fraction of size 0.05 in bootstrap: 0.65 Mean EF for fraction of size 0.1 in bootstrap: 8.58 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: 0.87 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 OEChemgauss4. BEDROC is: 0.65 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.65 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 OEChemgauss4. EF: 32.45 Mean EF for fraction of size 0.01 in bootstrap of best function: 32.93 Std EF for fraction of size 0.01 in bootstrap of best function: 3.10 Best individual scoring functions for fraction of screened data 0.05 is D6HawkinsES. EF: 13.81 Mean EF for fraction of size 0.05 in bootstrap of best function: 13.68 Std EF for fraction of size 0.05 in bootstrap of best function: 0.83 Best individual scoring functions for fraction of screened data 0.1 is D6GridES. EF: 8.17 Mean EF for fraction of size 0.1 in bootstrap of best function: 8.16 Std EF for fraction of size 0.1 in bootstrap of best function: 0.35 Best individual scoring functions for Alpha=160.9 is OEChemgauss4. BEDROC is: 0.65 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.65 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.05 Best individual scoring functions for Alpha=32.2 is OEChemgauss4. BEDROC is: 0.59 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.59 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.04 Best individual scoring functions for Alpha=16.1 is OEChemgauss4. BEDROC is: 0.63 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.63 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: 0.62 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 34.11 EF of all functions combination at a fraction of screening data of 0.05: 12.15 EF of all functions combination at a fraction of screening data of 0.1: 7.42 BEDROC of all functions combination for alpha equals to 160.9: 0.62 BEDROC of all functions combination for alpha equals to 32.2: 0.58 BEDROC of all functions combination for alpha equals to 16.1: 0.63 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 53.25 Maximum EF at a fraction of screening data of 0.05: 19.80 Maximum EF at a fraction of screening data of 0.1: 9.92 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 95.02