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 D6Pbsa Ranking of score D6ContinuousVDW correlated with rankings of scores: D6GridVDW D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES Ranking of score D6Grid correlated with rankings of scores: D6GridVDW 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 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 Number of rankings removed due to correlation :18 Number of rankings not correlated :63 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 OECCG3Steric 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 20.046285207171966 Max 25.773795266363955 Avg 22.89572146161999 Std 1.359580078683294 -- Generation 20 -- Min 21.95545522690263 Max 27.921611538560953 Avg 26.1938126707047 Std 1.1066189099821322 -- Generation 30 -- Min 25.773795266363955 Max 29.830781558291616 Avg 28.406063431067608 Std 0.8467436736793046 -- Generation 40 -- Min 21.23951646950363 Max 31.262659073089615 Avg 29.52054143008539 Std 1.4851775212753255 -- Generation 50 -- Min 25.29650276143129 Max 33.649121597752945 Avg 30.568198478412587 Std 1.44261412876379 -- Generation 60 -- Min 22.671393984301627 Max 34.36506035515194 Avg 32.560894686506494 Std 2.2502000576116274 -- Generation 70 -- Min 24.103271499099627 Max 34.12641410268561 Avg 32.94988807802656 Std 2.0703865630322227 -- Generation 80 -- Min 22.194101479368964 Max 34.36506035515194 Avg 32.8949994399593 Std 2.5370060958783185 -- Generation 90 -- Min 22.194101479368964 Max 36.75152287981527 Avg 33.63241636008029 Std 2.3436605122350342 -- Generation 100 -- Min 24.580564004032293 Max 36.75152287981527 Avg 35.350669377837896 Std 2.221245425612189 -- Generation 110 -- Min 15.51200641031164 Max 36.9901691322816 Avg 35.326804752591244 Std 3.3635502465047873 -- Generation 120 -- Min 24.103271499099627 Max 36.9901691322816 Avg 35.61556671807553 Std 2.7988067843213806 -- Generation 130 -- Min 20.284931459638297 Max 36.9901691322816 Avg 35.782619094801966 Std 3.1394129936841377 -- Generation 140 -- Min 20.284931459638297 Max 36.9901691322816 Avg 35.040429249631664 Std 3.499738138740315 -- Generation 150 -- Min 25.535149013897623 Max 36.9901691322816 Avg 36.12149677330415 Std 2.183977017489251 -- Generation 160 -- Min 21.716808974436297 Max 36.9901691322816 Avg 34.756440209196725 Std 3.8131937446755746 -- Generation 170 -- Min 23.387332741700625 Max 36.9901691322816 Avg 35.17407115101282 Std 3.297966012400666 -- Generation 180 -- Min 26.01244151883029 Max 36.9901691322816 Avg 35.48669774174371 Std 3.003626420982943 -- Generation 190 -- Min 21.716808974436297 Max 36.9901691322816 Avg 35.8518265080172 Std 2.8473718361286107 -- Generation 200 -- Min 21.716808974436297 Max 36.9901691322816 Avg 35.50578944194101 Std 2.8153340244910554 -- Generation 210 -- Min 22.432747731835295 Max 36.9901691322816 Avg 35.703865831488066 Std 3.2536325002200126 -- Generation 220 -- Min 19.091700197306633 Max 36.9901691322816 Avg 35.68477413129076 Std 3.2114471110309077 -- Generation 230 -- Min 23.148686489234294 Max 36.9901691322816 Avg 35.38407985318319 Std 2.884334921429001 -- Generation 240 -- Min 27.68296528609462 Max 36.9901691322816 Avg 35.37930692813385 Std 2.748346023513224 -- Generation 250 -- Min 21.716808974436297 Max 36.9901691322816 Avg 34.83280700998595 Std 3.763341686076902 -- Generation 260 -- Min 24.103271499099627 Max 36.9901691322816 Avg 35.493857129317696 Std 2.752379766190553 -- Generation 270 -- Min 22.910040236767962 Max 36.9901691322816 Avg 35.749208619456674 Std 2.9373854229836542 -- Generation 280 -- Min 24.34191775156596 Max 36.9901691322816 Avg 34.88769564805321 Std 3.3505279432422794 -- Generation 290 -- Min 21.716808974436297 Max 36.9901691322816 Avg 34.81610177231332 Std 3.8653171864771743 -- Generation 300 -- Min 21.23951646950363 Max 36.9901691322816 Avg 35.60363440545222 Std 3.0557336364775307 -- Generation 310 -- Min 26.728380276229288 Max 36.9901691322816 Avg 35.57976978020558 Std 2.510008404291464 -- Generation 320 -- Min 23.62597899416696 Max 36.9901691322816 Avg 35.66568243109346 Std 2.9111663937512633 -- Generation 330 -- Min 23.864625246633295 Max 36.9901691322816 Avg 35.68716059381543 Std 2.9988672089082553 -- Generation 340 -- Min 25.057856508964957 Max 36.9901691322816 Avg 35.68000120624143 Std 2.8913635794689734 -- Generation 350 -- Min 24.34191775156596 Max 36.9901691322816 Avg 35.22180040150608 Std 3.1852069811685815 -- Generation 360 -- Min 24.103271499099627 Max 36.9901691322816 Avg 35.80171079499927 Std 2.5963089072129266 -- Generation 370 -- Min 27.205672781161955 Max 36.9901691322816 Avg 35.82796188277056 Std 2.465264302226726 -- Generation 380 -- Min 22.910040236767962 Max 36.9901691322816 Avg 36.10479153563151 Std 2.4979993678749786 -- Generation 390 -- Min 25.29650276143129 Max 36.9901691322816 Avg 35.782619094801966 Std 2.7457431069327396 -- Generation 400 -- Min 23.148686489234294 Max 36.9901691322816 Avg 35.47237896659573 Std 3.046367786588873 -- Generation 410 -- Min 25.29650276143129 Max 36.9901691322816 Avg 35.83989419539389 Std 2.4619643121250894 -- Generation 420 -- Min 23.864625246633295 Max 36.9901691322816 Avg 35.54874576738495 Std 2.7211784788085445 -- Generation 430 -- Min 22.671393984301627 Max 36.9901691322816 Avg 35.27430257704866 Std 3.1538698164216186 -- Generation 440 -- Min 19.5689927022393 Max 36.9901691322816 Avg 35.589315630304235 Std 3.0008103268928665 -- Generation 450 -- Min 24.103271499099627 Max 36.9901691322816 Avg 35.64659073089616 Std 2.5982111383680992 -- Generation 460 -- Min 24.819210256498625 Max 36.9901691322816 Avg 35.617953180600196 Std 2.8685984358254104 -- Generation 470 -- Min 22.194101479368964 Max 36.9901691322816 Avg 35.15975237586482 Std 3.482282252688242 -- Generation 480 -- Min 19.091700197306633 Max 36.9901691322816 Avg 35.820802495196574 Std 3.1063456165536287 -- Generation 490 -- Min 22.671393984301627 Max 36.9901691322816 Avg 35.64659073089615 Std 2.9700971480910123 -- Generation 500 -- Min 22.194101479368964 Max 36.9901691322816 Avg 35.19793577625945 Std 3.5095598952332963 -- Generation 510 -- Min 22.432747731835295 Max 36.9901691322816 Avg 35.627499030698836 Std 3.0300171399143414 -- Generation 520 -- Min 23.148686489234294 Max 36.9901691322816 Avg 35.43896849125044 Std 3.0452421359055477 -- Generation 530 -- Min 26.01244151883029 Max 36.9901691322816 Avg 35.756368007030666 Std 2.7132420714564427 -- Generation 540 -- Min 25.773795266363955 Max 36.9901691322816 Avg 35.69909290643876 Std 2.6413504787039734 -- Generation 550 -- Min 26.01244151883029 Max 36.9901691322816 Avg 34.9926999991384 Std 3.269829026053761 -- Generation 560 -- Min 26.489734023762953 Max 36.9901691322816 Avg 35.24805148927737 Std 2.9985025560380465 -- Generation 570 -- Min 26.489734023762953 Max 36.9901691322816 Avg 35.159752375864834 Std 2.900323782251316 -- Generation 580 -- Min 21.23951646950363 Max 36.9901691322816 Avg 35.37453400308452 Std 3.1882022888488586 -- Generation 590 -- Min 22.910040236767962 Max 36.9901691322816 Avg 35.53204052971232 Std 3.127066453878603 -- Generation 600 -- Min 24.34191775156596 Max 36.9901691322816 Avg 35.72057106916071 Std 2.807900083093406 -- Generation 610 -- Min 25.29650276143129 Max 36.9901691322816 Avg 35.90671514608445 Std 2.622378111572444 -- Generation 620 -- Min 22.910040236767962 Max 36.9901691322816 Avg 35.6823876687661 Std 2.8532911616614167 -- Generation 630 -- Min 25.773795266363955 Max 36.9901691322816 Avg 35.62988549322351 Std 2.79847711623083 -- Generation 640 -- Min 25.057856508964957 Max 36.9901691322816 Avg 35.64420426837149 Std 3.1565457539787314 -- Generation 650 -- Min 20.762223964570968 Max 36.9901691322816 Avg 35.55590515495894 Std 3.0002105341875884 -- Generation 660 -- Min 22.910040236767962 Max 36.9901691322816 Avg 35.72057106916073 Std 2.443038366267935 -- Generation 670 -- Min 15.273360157845309 Max 36.9901691322816 Avg 35.69431998138942 Std 3.2391347803072588 -- Generation 680 -- Min 17.18253017757597 Max 36.9901691322816 Avg 34.77314544686937 Std 4.008872774142511 -- Generation 690 -- Min 22.671393984301627 Max 36.9901691322816 Avg 35.54158637981097 Std 3.0011139736884878 -- Generation 700 -- Min 18.137115187441303 Max 36.9901691322816 Avg 35.541586379810965 Std 3.29733736685963 -- Generation 710 -- Min 25.773795266363955 Max 36.9901691322816 Avg 34.82564762241198 Std 3.1703604500525944 -- Generation 720 -- Min 23.387332741700625 Max 36.9901691322816 Avg 35.85659943306652 Std 2.9023495553899767 -- Generation 730 -- Min 22.432747731835295 Max 36.9901691322816 Avg 35.55351869243428 Std 2.9663220397981185 -- Generation 740 -- Min 23.62597899416696 Max 36.9901691322816 Avg 35.33157767764058 Std 3.1804258120595614 -- Generation 750 -- Min 24.819210256498625 Max 36.9901691322816 Avg 34.99508646166306 Std 3.5628726609452586 -- Generation 760 -- Min 25.057856508964957 Max 36.9901691322816 Avg 35.706252294012735 Std 2.446043761624528 -- Generation 770 -- Min 24.103271499099627 Max 36.9901691322816 Avg 35.77307324470331 Std 2.719834493565412 -- Generation 780 -- Min 25.535149013897623 Max 36.9901691322816 Avg 34.83996639755995 Std 3.2533874330520085 -- Generation 790 -- Min 24.34191775156596 Max 36.9901691322816 Avg 34.91871966087383 Std 3.4040158805985294 -- Generation 800 -- Min 21.0008702170373 Max 36.9901691322816 Avg 35.48908420426836 Std 3.219566146478768 -- Generation 810 -- Min 22.910040236767962 Max 36.9901691322816 Avg 35.83750773286922 Std 3.002973140355579 -- Generation 820 -- Min 22.432747731835295 Max 36.9901691322816 Avg 35.441354953775104 Std 3.2659670418172193 -- Generation 830 -- Min 25.773795266363955 Max 36.9901691322816 Avg 35.62749903069883 Std 2.787832590304048 -- Generation 840 -- Min 21.478162721969966 Max 36.9901691322816 Avg 35.12872836304421 Std 3.334392904503315 -- Generation 850 -- Min 20.762223964570968 Max 36.9901691322816 Avg 35.46999250407106 Std 3.2502629591890204 -- Generation 860 -- Min 20.523577712104633 Max 36.9901691322816 Avg 35.14543360071685 Std 3.5841227080958715 -- Generation 870 -- Min 25.29650276143129 Max 36.9901691322816 Avg 36.05467582261358 Std 2.465963032545049 -- Generation 880 -- Min 19.5689927022393 Max 36.9901691322816 Avg 35.29816720229531 Std 3.7199883582518227 -- Generation 890 -- Min 22.432747731835295 Max 36.9901691322816 Avg 35.81125664509791 Std 2.9245258438246684 -- Generation 900 -- Min 23.864625246633295 Max 36.9901691322816 Avg 35.355442302887226 Std 3.1143793120227907 -- Generation 910 -- Min 25.29650276143129 Max 36.9901691322816 Avg 35.81125664509792 Std 2.6285387033980596 -- Generation 920 -- Min 21.23951646950363 Max 36.9901691322816 Avg 35.36498815298587 Std 3.2074082966088815 -- Generation 930 -- Min 26.489734023762953 Max 36.9901691322816 Avg 35.758754469555335 Std 2.738660972483803 -- Generation 940 -- Min 20.523577712104633 Max 36.9901691322816 Avg 35.26714318947468 Std 3.3261123991914214 -- Generation 950 -- Min 23.864625246633295 Max 36.9901691322816 Avg 35.31009951491862 Std 3.1640065393359995 -- Generation 960 -- Min 20.284931459638297 Max 36.9901691322816 Avg 35.66329596856879 Std 3.305284196501691 -- Generation 970 -- Min 18.8530539448403 Max 36.9901691322816 Avg 35.62988549322351 Std 2.9141238412833395 -- Generation 980 -- Min 22.194101479368964 Max 36.9901691322816 Avg 35.589315630304235 Std 3.2100635553946417 -- Generation 990 -- Min 17.65982268250864 Max 36.9901691322816 Avg 35.41271740347914 Std 3.476854770990623 -- Generation 1000 -- Min 21.0008702170373 Max 36.9901691322816 Avg 34.99508646166306 Std 3.429458745079352 -- End of (successful) evolution -- Fitness of the best solution is: 36.9902 Score components in the best solution: #####Begin##### Dock35 D6Contact D6HawkinsES D6HawkinsGB D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAOther GASPNoSimplex GASPS GCSSLipo GCSHRot GPLPSCHO OECSLipo OECCG3ACC OECCG3Don #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 36.99 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 36.99 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: 7.18 BEDROC of the best solution for alpha equals to 160.9: 0.59 BEDROC of the best solution for alpha equals to 32.2: 0.56 BEDROC of the best solution for alpha equals to 16.1: 0.62 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 36.64 Std EF for fraction of size 0.01 in bootstrap: 1.86 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 36.64 Std EF for fraction of size 0.01 in bootstrap: 1.86 Mean EF for fraction of size 0.05 in bootstrap: 12.12 Std EF for fraction of size 0.05 in bootstrap: 0.47 Mean EF for fraction of size 0.1 in bootstrap: 7.18 Std EF for fraction of size 0.1 in bootstrap: 0.22 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.59 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.56 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.62 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 fraction of screened data 0.01 is GASPS. EF is: 17.66 Mean EF for fraction of size 0.01 in bootstrap of best function: 17.81 Std EF for fraction of size 0.01 in bootstrap of best function: 1.66 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 GASPS. EF: 17.66 Mean EF for fraction of size 0.01 in bootstrap of best function: 17.81 Std EF for fraction of size 0.01 in bootstrap of best function: 1.66 Best individual scoring functions for fraction of screened data 0.05 is GASPS. EF: 8.69 Mean EF for fraction of size 0.05 in bootstrap of best function: 8.66 Std EF for fraction of size 0.05 in bootstrap of best function: 0.48 Best individual scoring functions for fraction of screened data 0.1 is GASPS. EF: 6.13 Mean EF for fraction of size 0.1 in bootstrap of best function: 6.12 Std EF for fraction of size 0.1 in bootstrap of best function: 0.24 Best individual scoring functions for Alpha=160.9 is GASPS. 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: 0.03 Best individual scoring functions for Alpha=32.2 is GASPS. BEDROC is: 0.36 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.36 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is GASPS. BEDROC is: 0.46 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.46 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.02 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 16.94 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 16.94 EF of all functions combination at a fraction of screening data of 0.05: 6.11 EF of all functions combination at a fraction of screening data of 0.1: 4.01 BEDROC of all functions combination for alpha equals to 160.9: 0.31 BEDROC of all functions combination for alpha equals to 32.2: 0.28 BEDROC of all functions combination for alpha equals to 16.1: 0.33 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 66.11 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: 789.45