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: 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 D6SASA correlated with rankings of scores: D6SASAComLigTot 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 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 OEChemgauss3 correlated with rankings of scores: OEChemgauss4 Ranking of score OECCG3Steric correlated with rankings of scores: OECCG4Steric 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 :20 Number of rankings not correlated :61 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6Grid D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSHB GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSHB OECCG3Clash 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 40.427301587301585 Max 55.21777777777777 Avg 49.104380952380964 Std 2.9449188018191457 -- Generation 20 -- Min 39.441269841269836 Max 57.18984126984126 Avg 53.0879492063492 Std 2.5435796932019805 -- Generation 30 -- Min 36.483174603174604 Max 58.17587301587301 Avg 56.124926984126944 Std 3.107736808436216 -- Generation 40 -- Min 45.35746031746031 Max 58.17587301587301 Avg 56.83486984126977 Std 2.4334016937030056 -- Generation 50 -- Min 48.315555555555555 Max 58.17587301587301 Avg 57.02221587301583 Std 2.1650302438128404 -- Generation 60 -- Min 48.315555555555555 Max 59.16190476190475 Avg 57.66313650793646 Std 1.8577214918837832 -- Generation 70 -- Min 42.399365079365076 Max 59.16190476190475 Avg 57.88992380952384 Std 2.828020871942168 -- Generation 80 -- Min 50.287619047619046 Max 59.16190476190475 Avg 58.38293968253973 Std 1.68085879177525 -- Generation 90 -- Min 48.315555555555555 Max 59.16190476190475 Avg 58.294196825396895 Std 2.0883398178726753 -- Generation 100 -- Min 47.329523809523806 Max 59.16190476190475 Avg 58.570285714285774 Std 2.0916892022512075 -- Generation 110 -- Min 45.35746031746031 Max 59.16190476190475 Avg 58.32377777777781 Std 2.2020762449003617 -- Generation 120 -- Min 37.469206349206345 Max 59.16190476190475 Avg 57.791320634920666 Std 3.415415275938881 -- Generation 130 -- Min 48.315555555555555 Max 59.16190476190475 Avg 58.363219047619076 Std 1.8483558935534972 -- Generation 140 -- Min 52.25968253968254 Max 59.16190476190475 Avg 58.32377777777781 Std 1.579960115393482 -- Generation 150 -- Min 46.34349206349206 Max 59.16190476190475 Avg 58.00824761904765 Std 2.3168808729728134 -- Generation 160 -- Min 52.25968253968254 Max 59.16190476190475 Avg 58.13643174603175 Std 1.7907813322775101 -- Generation 170 -- Min 47.329523809523806 Max 59.16190476190475 Avg 58.087130158730204 Std 2.278970872494134 -- Generation 180 -- Min 48.315555555555555 Max 60.14793650793651 Avg 58.55056507936511 Std 1.7122917528179997 -- Generation 190 -- Min 45.35746031746031 Max 59.16190476190475 Avg 58.17587301587306 Std 2.054167067729915 -- Generation 200 -- Min 45.35746031746031 Max 59.16190476190475 Avg 57.97866666666667 Std 2.5825750762931694 -- Generation 210 -- Min 45.35746031746031 Max 59.16190476190475 Avg 58.36321904761906 Std 2.076270075178394 -- Generation 220 -- Min 50.287619047619046 Max 59.16190476190475 Avg 58.30405714285719 Std 2.047791147967182 -- Generation 230 -- Min 53.24571428571428 Max 59.16190476190475 Avg 58.51112380952386 Std 1.4098530031120753 -- Generation 240 -- Min 42.399365079365076 Max 59.16190476190475 Avg 57.58425396825402 Std 2.964661495314864 -- Generation 250 -- Min 53.24571428571428 Max 59.16190476190475 Avg 58.34349841269845 Std 1.394842891806574 -- Generation 260 -- Min 45.35746031746031 Max 59.16190476190475 Avg 58.39280000000004 Std 2.1583962397569967 -- Generation 270 -- Min 48.315555555555555 Max 59.16190476190475 Avg 58.19559365079372 Std 2.0540724034710767 -- Generation 280 -- Min 47.329523809523806 Max 59.16190476190475 Avg 58.284336507936565 Std 1.9367179632225162 -- Generation 290 -- Min 51.27365079365079 Max 59.16190476190475 Avg 58.37307936507942 Std 1.802038772602602 -- Generation 300 -- Min 52.25968253968254 Max 60.14793650793651 Avg 58.511123809523866 Std 1.5225811688725923 -- Generation 310 -- Min 44.37142857142857 Max 61.13396825396825 Avg 58.23503492063499 Std 3.6651212502204675 -- Generation 320 -- Min 44.37142857142857 Max 61.13396825396825 Avg 59.556317460317494 Std 3.6040775452072857 -- Generation 330 -- Min 49.3015873015873 Max 61.13396825396825 Avg 59.753523809523855 Std 2.645800814517851 -- Generation 340 -- Min 49.3015873015873 Max 61.13396825396825 Avg 59.47743492063494 Std 3.0259449153512032 -- Generation 350 -- Min 50.287619047619046 Max 61.13396825396825 Avg 59.91128888888892 Std 2.3955498711817165 -- Generation 360 -- Min 40.427301587301585 Max 61.13396825396825 Avg 59.50701587301589 Std 3.47322596894985 -- Generation 370 -- Min 51.27365079365079 Max 61.13396825396825 Avg 60.069053968254 Std 2.2166204190359298 -- Generation 380 -- Min 50.287619047619046 Max 61.13396825396825 Avg 60.00003174603178 Std 2.448755794538539 -- Generation 390 -- Min 47.329523809523806 Max 61.13396825396825 Avg 59.950730158730195 Std 2.743224671141933 -- Generation 400 -- Min 47.329523809523806 Max 61.13396825396825 Avg 59.25064761904764 Std 3.615107596123793 -- Generation 410 -- Min 50.287619047619046 Max 61.13396825396825 Avg 60.09863492063495 Std 2.4328222814156018 -- Generation 420 -- Min 47.329523809523806 Max 61.13396825396825 Avg 59.77324444444449 Std 2.7916368079809586 -- Generation 430 -- Min 41.41333333333333 Max 61.13396825396825 Avg 59.694361904761934 Std 3.5536015047489284 -- Generation 440 -- Min 42.399365079365076 Max 61.13396825396825 Avg 59.27036825396829 Std 3.7699309078640484 -- Generation 450 -- Min 44.37142857142857 Max 61.13396825396825 Avg 60.147936507936535 Std 2.700359148587243 -- Generation 460 -- Min 47.329523809523806 Max 61.13396825396825 Avg 59.398552380952424 Std 3.093437907215062 -- Generation 470 -- Min 48.315555555555555 Max 61.13396825396825 Avg 59.79296507936511 Std 2.832229225881566 -- Generation 480 -- Min 45.35746031746031 Max 61.13396825396825 Avg 59.45771428571431 Std 3.425662177225635 -- Generation 490 -- Min 43.38539682539682 Max 61.13396825396825 Avg 58.98441904761908 Std 4.071200778720247 -- Generation 500 -- Min 47.329523809523806 Max 61.13396825396825 Avg 60.03947301587304 Std 2.641737124498096 -- Generation 510 -- Min 49.3015873015873 Max 61.13396825396825 Avg 59.960590476190504 Std 2.6811905738787742 -- Generation 520 -- Min 46.34349206349206 Max 61.13396825396825 Avg 59.487295238095264 Std 3.1647011087203407 -- Generation 530 -- Min 49.3015873015873 Max 61.13396825396825 Avg 60.44374603174608 Std 1.8941051315654407 -- Generation 540 -- Min 39.441269841269836 Max 61.13396825396825 Avg 59.65492063492067 Std 3.2688104961829816 -- Generation 550 -- Min 49.3015873015873 Max 61.13396825396825 Avg 59.80282539682542 Std 2.726783393574909 -- Generation 560 -- Min 47.329523809523806 Max 61.13396825396825 Avg 59.61547936507939 Std 2.7126448385084063 -- Generation 570 -- Min 51.27365079365079 Max 61.13396825396825 Avg 60.23667936507937 Std 1.957688992618542 -- Generation 580 -- Min 51.27365079365079 Max 61.13396825396825 Avg 60.295841269841304 Std 2.1256932664259534 -- Generation 590 -- Min 45.35746031746031 Max 61.13396825396825 Avg 59.78310476190479 Std 2.7631945361295456 -- Generation 600 -- Min 44.37142857142857 Max 61.13396825396825 Avg 59.5661777777778 Std 2.9845830706567136 -- Generation 610 -- Min 46.34349206349206 Max 61.13396825396825 Avg 60.14793650793655 Std 2.7039572303277923 -- Generation 620 -- Min 50.287619047619046 Max 61.13396825396825 Avg 59.733803174603196 Std 2.5719367487182554 -- Generation 630 -- Min 48.315555555555555 Max 61.13396825396825 Avg 59.51687619047621 Std 3.0694583851166044 -- Generation 640 -- Min 52.25968253968254 Max 61.13396825396825 Avg 60.48318730158732 Std 1.7540282572030634 -- Generation 650 -- Min 46.34349206349206 Max 61.13396825396825 Avg 59.32953015873018 Std 3.155471056955683 -- Generation 660 -- Min 47.329523809523806 Max 61.13396825396825 Avg 59.59575873015877 Std 3.1128633366588154 -- Generation 670 -- Min 47.329523809523806 Max 61.13396825396825 Avg 59.487295238095264 Std 3.0489115665170616 -- Generation 680 -- Min 52.25968253968254 Max 61.13396825396825 Avg 59.99017142857145 Std 2.31127187384184 -- Generation 690 -- Min 44.37142857142857 Max 61.13396825396825 Avg 59.76338412698415 Std 3.2160208030147697 -- Generation 700 -- Min 49.3015873015873 Max 61.13396825396825 Avg 59.70422222222224 Std 2.7832481795225212 -- Generation 710 -- Min 50.287619047619046 Max 61.13396825396825 Avg 59.605619047619086 Std 2.6250491151850617 -- Generation 720 -- Min 51.27365079365079 Max 61.13396825396825 Avg 59.91128888888891 Std 2.350481289522968 -- Generation 730 -- Min 49.3015873015873 Max 61.13396825396825 Avg 60.10849523809526 Std 2.431003229050556 -- Generation 740 -- Min 48.315555555555555 Max 61.13396825396825 Avg 59.82254603174606 Std 2.8545746771638196 -- Generation 750 -- Min 46.34349206349206 Max 61.13396825396825 Avg 59.536596825396835 Std 2.9933169549343543 -- Generation 760 -- Min 46.34349206349206 Max 61.13396825396825 Avg 59.69436190476195 Std 3.1162971363471876 -- Generation 770 -- Min 53.24571428571428 Max 61.13396825396825 Avg 60.20709841269844 Std 2.0861971181442116 -- Generation 780 -- Min 49.3015873015873 Max 61.13396825396825 Avg 59.54645714285717 Std 2.911366223166341 -- Generation 790 -- Min 51.27365079365079 Max 61.13396825396825 Avg 59.418273015873055 Std 2.7875938850662267 -- Generation 800 -- Min 49.3015873015873 Max 61.13396825396825 Avg 59.783104761904795 Std 2.5775065990663304 -- Generation 810 -- Min 52.25968253968254 Max 61.13396825396825 Avg 60.18737777777782 Std 2.286743465438326 -- Generation 820 -- Min 51.27365079365079 Max 61.13396825396825 Avg 59.7929650793651 Std 2.347998123753054 -- Generation 830 -- Min 46.34349206349206 Max 61.13396825396825 Avg 59.70422222222225 Std 3.223509552055216 -- Generation 840 -- Min 46.34349206349206 Max 61.13396825396825 Avg 59.84226666666669 Std 2.5358275142830604 -- Generation 850 -- Min 45.35746031746031 Max 61.13396825396825 Avg 59.63520000000005 Std 3.056634797083353 -- Generation 860 -- Min 44.37142857142857 Max 61.13396825396825 Avg 60.30570158730162 Std 2.7739580921369753 -- Generation 870 -- Min 48.315555555555555 Max 61.13396825396825 Avg 59.54645714285717 Std 2.914703837009418 -- Generation 880 -- Min 45.35746031746031 Max 61.13396825396825 Avg 59.38869206349208 Std 3.2579509523186605 -- Generation 890 -- Min 47.329523809523806 Max 61.13396825396825 Avg 60.18737777777782 Std 2.5213122887845696 -- Generation 900 -- Min 44.37142857142857 Max 61.13396825396825 Avg 60.009892063492096 Std 2.7574356181314266 -- Generation 910 -- Min 43.38539682539682 Max 61.13396825396825 Avg 59.536596825396856 Std 3.2815160210600722 -- Generation 920 -- Min 52.25968253968254 Max 61.13396825396825 Avg 59.43799365079368 Std 2.7006471715363065 -- Generation 930 -- Min 51.27365079365079 Max 61.13396825396825 Avg 59.861987301587334 Std 2.4995272682261707 -- Generation 940 -- Min 43.38539682539682 Max 61.13396825396825 Avg 59.566177777777824 Std 3.4386788041625156 -- Generation 950 -- Min 48.315555555555555 Max 61.13396825396825 Avg 59.65492063492067 Std 2.814943627158155 -- Generation 960 -- Min 52.25968253968254 Max 61.13396825396825 Avg 60.01975238095241 Std 2.360943837457619 -- Generation 970 -- Min 50.287619047619046 Max 61.13396825396825 Avg 60.295841269841304 Std 2.0321585620357596 -- Generation 980 -- Min 47.329523809523806 Max 61.13396825396825 Avg 59.76338412698416 Std 2.8335162479628138 -- Generation 990 -- Min 49.3015873015873 Max 61.13396825396825 Avg 59.52673650793653 Std 2.8870868084469934 -- Generation 1000 -- Min 48.315555555555555 Max 61.13396825396825 Avg 59.96059047619052 Std 2.752759767057129 -- End of (successful) evolution -- Fitness of the best solution is: 61.1340 Score components in the best solution: #####Begin##### Dock35 D6Contact D6Grid D6HawkinsGB D6Pbsa D6PbsaVDW D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSHRot GCSDeInt GPLPNoSimplex GPLPDEClash GPLPDETors OECSClash OECSLipo OECCG3ACC OECCG4LigDesolvHB OECCG4HB OEPLPHB OEPLPSulphur #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 61.13 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 61.13 EF of the best solution in a fraction of screening data of 0.05: 15.78 EF of the best solution in a fraction of screening data of 0.1: 8.39 BEDROC of the best solution for alpha equals to 160.9: 0.90 BEDROC of the best solution for alpha equals to 32.2: 0.81 BEDROC of the best solution for alpha equals to 16.1: 0.82 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 59.57 Std EF for fraction of size 0.01 in bootstrap: 2.23 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 59.57 Std EF for fraction of size 0.01 in bootstrap: 2.23 Mean EF for fraction of size 0.05 in bootstrap: 15.81 Std EF for fraction of size 0.05 in bootstrap: 0.79 Mean EF for fraction of size 0.1 in bootstrap: 8.42 Std EF for fraction of size 0.1 in bootstrap: 0.36 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.90 Std BEDROC for alpha 160.9 in bootstrap: 0.02 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.81 Std BEDROC for alpha 32.2 in bootstrap: 0.03 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.82 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 fraction of screened data 0.01 is OEChemScore. EF is: 41.41 Mean EF for fraction of size 0.01 in bootstrap of best function: 40.83 Std EF for fraction of size 0.01 in bootstrap of best function: 3.96 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 OEChemScore. EF: 41.41 Mean EF for fraction of size 0.01 in bootstrap of best function: 40.83 Std EF for fraction of size 0.01 in bootstrap of best function: 3.96 Best individual scoring functions for fraction of screened data 0.05 is GASPNoSimplex. EF: 13.98 Mean EF for fraction of size 0.05 in bootstrap of best function: 14.09 Std EF for fraction of size 0.05 in bootstrap of best function: 0.90 Best individual scoring functions for fraction of screened data 0.1 is GASPNoSimplex. EF: 7.99 Mean EF for fraction of size 0.1 in bootstrap of best function: 8.10 Std EF for fraction of size 0.1 in bootstrap of best function: 0.40 Best individual scoring functions for Alpha=160.9 is GCSNoSimplex. BEDROC is: 0.70 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.70 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.05 Best individual scoring functions for Alpha=32.2 is GASPNoSimplex. BEDROC is: 0.66 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.66 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: 0.71 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.72 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 35.50 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 35.50 EF of all functions combination at a fraction of screening data of 0.05: 13.38 EF of all functions combination at a fraction of screening data of 0.1: 7.09 BEDROC of all functions combination for alpha equals to 160.9: 0.64 BEDROC of all functions combination for alpha equals to 32.2: 0.62 BEDROC of all functions combination for alpha equals to 16.1: 0.66 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 62.12 Maximum EF at a fraction of screening data of 0.05: 19.77 Maximum EF at a fraction of screening data of 0.1: 9.89 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 141.52