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 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 Ranking of score OEChemgauss4 correlated with rankings of scores: OECCG4Steric OEShapegauss Ranking of score OECCG4Steric correlated with rankings of scores: OEPLP OEShapegauss Ranking of score OEPLP correlated with rankings of scores: OEShapegauss Number of rankings removed due to correlation :19 Number of rankings not correlated :66 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 GCSSMetal GCSSLipo GCSHRot GCSDeClash GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPSMetal GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSMetal OECSHB OEChemgauss3 OECCG3Steric OECCG3Clash OECCG3ProDesolv OECCG3ACC OECCG3Don OECCG3Metal 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 25.34448207295097 Max 39.987960603989315 Avg 35.003545796308956 Std 1.7705839584793968 -- Generation 20 -- Min 29.47469396632076 Max 42.99175107189461 Avg 39.657543652519706 Std 1.9243023527122427 -- Generation 30 -- Min 34.16811657242279 Max 45.80780463555583 Avg 42.81340101286273 Std 1.63134079895472 -- Generation 40 -- Min 37.54738084881625 Max 46.93422606102032 Avg 44.62130740073325 Std 2.049495503384621 -- Generation 50 -- Min 39.424749891257065 Max 47.87291058224073 Avg 45.89979571863542 Std 1.9936377558125729 -- Generation 60 -- Min 34.919064189399116 Max 48.43612129497296 Avg 47.144491393773684 Std 2.2492855570146726 -- Generation 70 -- Min 38.29832846579258 Max 49.18706891194929 Avg 47.78467423724604 Std 1.963885057801935 -- Generation 80 -- Min 39.987960603989315 Max 49.18706891194929 Avg 48.3966965450817 Std 1.342626036043263 -- Generation 90 -- Min 37.54738084881625 Max 49.18706891194929 Avg 48.195818057540535 Std 2.3720437125785065 -- Generation 100 -- Min 39.23701298701299 Max 49.18706891194929 Avg 47.679541570869326 Std 2.86081167674186 -- Generation 110 -- Min 36.98417013608402 Max 49.18706891194929 Avg 48.131987510097545 Std 2.4709742771707424 -- Generation 120 -- Min 34.543590380910956 Max 49.37480581619337 Avg 48.135742248182424 Std 2.2986848785030807 -- Generation 130 -- Min 27.97279873236811 Max 49.37480581619337 Avg 48.19394068849809 Std 2.937623069905242 -- Generation 140 -- Min 37.35964394457217 Max 49.37480581619337 Avg 48.1451290933946 Std 2.5077286830680445 -- Generation 150 -- Min 33.79264276393463 Max 49.37480581619337 Avg 48.31033756912942 Std 2.7191479056679704 -- Generation 160 -- Min 38.29832846579258 Max 49.37480581619337 Avg 48.47179130677933 Std 1.9608748934062803 -- Generation 170 -- Min 42.05306655067421 Max 49.37480581619337 Avg 48.88293512707387 Std 1.425263165723582 -- Generation 180 -- Min 41.302118933697884 Max 49.938016528925615 Avg 48.46615919965201 Std 1.8965553374077724 -- Generation 190 -- Min 39.987960603989315 Max 49.938016528925615 Avg 48.832246162928044 Std 2.1649077107125874 -- Generation 200 -- Min 29.47469396632076 Max 49.938016528925615 Avg 48.92799198409254 Std 2.896845525236723 -- Generation 210 -- Min 38.110591561548496 Max 49.938016528925615 Avg 49.06879466227561 Std 2.3943124543779937 -- Generation 220 -- Min 39.23701298701299 Max 49.938016528925615 Avg 49.02749254334189 Std 2.107404241168465 -- Generation 230 -- Min 35.857748710619525 Max 50.1257534331697 Avg 48.51872553284043 Std 3.350913894979509 -- Generation 240 -- Min 29.28695706207668 Max 50.1257534331697 Avg 48.38730969986957 Std 3.9477120523315 -- Generation 250 -- Min 32.103010625737895 Max 50.68896414590194 Avg 48.83412353197047 Std 3.604184802879326 -- Generation 260 -- Min 32.29074752998198 Max 50.68896414590194 Avg 48.834123531970434 Std 3.5566388614159252 -- Generation 270 -- Min 26.095429689927297 Max 50.68896414590194 Avg 48.713971913254234 Std 4.4582261767573 -- Generation 280 -- Min 36.42095942335177 Max 50.68896414590194 Avg 49.267795780774264 Std 3.088286911131177 -- Generation 290 -- Min 28.911483253588518 Max 50.68896414590194 Avg 49.166417852482475 Std 3.5434956497145853 -- Generation 300 -- Min 29.662430870564844 Max 50.68896414590194 Avg 48.875425650904155 Std 4.230560225182218 -- Generation 310 -- Min 21.214270179581185 Max 50.68896414590194 Avg 48.52248027092527 Std 4.8805399392407915 -- Generation 320 -- Min 35.1068010936432 Max 50.68896414590194 Avg 49.18519154290688 Std 3.3005936450945645 -- Generation 330 -- Min 31.164326104517492 Max 50.68896414590194 Avg 49.2133520785435 Std 3.249966033074219 -- Generation 340 -- Min 33.22943205120239 Max 50.68896414590194 Avg 49.299711054495766 Std 3.1098662104727066 -- Generation 350 -- Min 33.22943205120239 Max 50.68896414590194 Avg 49.45741005406081 Std 2.977310798445701 -- Generation 360 -- Min 33.60490585969055 Max 50.68896414590194 Avg 49.38043792332073 Std 3.3178433483846286 -- Generation 370 -- Min 39.424749891257065 Max 50.68896414590194 Avg 49.46304216118811 Std 2.5867468176202393 -- Generation 380 -- Min 27.78506182812403 Max 50.68896414590194 Avg 48.824736686758236 Std 3.941335440224339 -- Generation 390 -- Min 28.34827254085627 Max 50.68896414590194 Avg 49.37668318523584 Std 3.3361745882043046 -- Generation 400 -- Min 25.719955881439134 Max 50.68896414590194 Avg 48.933624091219805 Std 4.21529973398764 -- Generation 410 -- Min 33.41716895544647 Max 50.68896414590194 Avg 48.50558394954331 Std 4.1667151740289405 -- Generation 420 -- Min 38.67380227428074 Max 50.68896414590194 Avg 49.57756167277702 Std 2.622501109314595 -- Generation 430 -- Min 36.23322251910769 Max 50.68896414590194 Avg 48.78718930590942 Std 3.561231509284387 -- Generation 440 -- Min 36.23322251910769 Max 50.68896414590194 Avg 48.91109566271052 Std 3.671536322823112 -- Generation 450 -- Min 36.60869632759585 Max 50.68896414590194 Avg 49.77656279127574 Std 2.594850022633871 -- Generation 460 -- Min 35.67001180637544 Max 50.68896414590194 Avg 48.830368793885555 Std 3.663275725450014 -- Generation 470 -- Min 36.04548561486361 Max 50.68896414590194 Avg 49.48932532778228 Std 2.8461676270818557 -- Generation 480 -- Min 35.67001180637544 Max 50.68896414590194 Avg 49.44990057789104 Std 2.8347650888662708 -- Generation 490 -- Min 30.601115391785246 Max 50.68896414590194 Avg 48.84351037718264 Std 3.6470332697901853 -- Generation 500 -- Min 17.084058286211395 Max 50.68896414590194 Avg 49.38607003044805 Std 4.319811072615772 -- Generation 510 -- Min 34.919064189399116 Max 50.68896414590194 Avg 49.04814360280871 Std 3.557861505507404 -- Generation 520 -- Min 31.539799913005655 Max 50.68896414590194 Avg 49.20396523333129 Std 3.25928730455355 -- Generation 530 -- Min 33.60490585969055 Max 50.68896414590194 Avg 48.93550146026225 Std 3.56336513619519 -- Generation 540 -- Min 31.164326104517492 Max 50.68896414590194 Avg 49.081936245572635 Std 3.6620074304119505 -- Generation 550 -- Min 30.413378487541166 Max 50.68896414590194 Avg 49.434881625551505 Std 3.214731231633651 -- Generation 560 -- Min 27.597324923879945 Max 50.68896414590194 Avg 48.96366199589884 Std 4.227099327647299 -- Generation 570 -- Min 40.363434412477474 Max 50.68896414590194 Avg 49.80847806499723 Std 2.3627560192910946 -- Generation 580 -- Min 29.47469396632076 Max 50.68896414590194 Avg 49.06691729323312 Std 4.418843400563718 -- Generation 590 -- Min 31.164326104517492 Max 50.68896414590194 Avg 48.39857391412418 Std 4.467270545167822 -- Generation 600 -- Min 33.22943205120239 Max 50.68896414590194 Avg 49.02749254334185 Std 3.680924213047515 -- Generation 610 -- Min 10.513266637668552 Max 50.68896414590194 Avg 48.57129186602873 Std 5.005368659446815 -- Generation 620 -- Min 22.716165413533833 Max 50.68896414590194 Avg 48.91109566271052 Std 4.712417312280541 -- Generation 630 -- Min 30.601115391785246 Max 50.68896414590194 Avg 49.23024839992544 Std 3.477833625120505 -- Generation 640 -- Min 31.164326104517492 Max 50.68896414590194 Avg 48.24838439072892 Std 4.288791949358706 -- Generation 650 -- Min 39.23701298701299 Max 50.68896414590194 Avg 49.727751196172285 Std 2.2430090059617003 -- Generation 660 -- Min 31.91527372149382 Max 50.68896414590194 Avg 48.554395544646766 Std 4.115735475198248 -- Generation 670 -- Min 33.79264276393463 Max 50.68896414590194 Avg 48.23524280743182 Std 4.0373697513785585 -- Generation 680 -- Min 36.98417013608402 Max 50.876701050146025 Avg 49.44614583980615 Std 3.1063259291914425 -- Generation 690 -- Min 35.1068010936432 Max 50.876701050146025 Avg 48.92048250792273 Std 3.6827243667308767 -- Generation 700 -- Min 25.34448207295097 Max 51.06443795439011 Avg 48.68581137761762 Std 5.052952292117959 -- Generation 710 -- Min 27.221851115391782 Max 50.876701050146025 Avg 49.0312472814267 Std 4.344075784417143 -- Generation 720 -- Min 33.41716895544647 Max 50.876701050146025 Avg 49.62449589883799 Std 3.1956168644414236 -- Generation 730 -- Min 33.22943205120239 Max 50.876701050146025 Avg 49.52311797054622 Std 3.238153586207104 -- Generation 740 -- Min 34.35585347666687 Max 50.876701050146025 Avg 49.30534316162307 Std 3.7356959870809257 -- Generation 750 -- Min 16.333110669235072 Max 50.876701050146025 Avg 48.24087491455913 Std 5.811779079873785 -- Generation 760 -- Min 26.28316659417138 Max 50.876701050146025 Avg 47.730230535015224 Std 5.636618515661396 -- Generation 770 -- Min 31.539799913005655 Max 51.06443795439011 Avg 49.371051078108486 Std 3.5362357704600824 -- Generation 780 -- Min 31.91527372149382 Max 51.06443795439011 Avg 48.87542565090412 Std 4.302020552149029 -- Generation 790 -- Min 21.589743988069344 Max 51.06443795439011 Avg 48.99745463866276 Std 5.1871468828424225 -- Generation 800 -- Min 17.271795190455478 Max 51.06443795439011 Avg 48.12823277201267 Std 6.5396888807095115 -- Generation 810 -- Min 37.17190704032809 Max 51.06443795439011 Avg 49.17955943577952 Std 3.5141339741465925 -- Generation 820 -- Min 23.842586838998322 Max 51.06443795439011 Avg 48.26903545019573 Std 5.372287268843309 -- Generation 830 -- Min 20.46332256260486 Max 51.06443795439011 Avg 47.6194657615112 Std 6.784676395774823 -- Generation 840 -- Min 31.164326104517492 Max 51.06443795439011 Avg 49.192701019076615 Std 4.332816044816054 -- Generation 850 -- Min 10.325529733424471 Max 51.06443795439011 Avg 47.77153265394891 Std 6.716544291962851 -- Generation 860 -- Min 21.026533275337105 Max 51.06443795439011 Avg 48.702707698999546 Std 5.062020580444263 -- Generation 870 -- Min 31.352063008761572 Max 51.06443795439011 Avg 47.856014260858736 Std 5.171195562286809 -- Generation 880 -- Min 19.712374945628532 Max 51.06443795439011 Avg 47.9142127011744 Std 6.192562614998207 -- Generation 890 -- Min 27.034114211147706 Max 51.06443795439011 Avg 49.05753044802087 Std 4.6692319423861175 -- Generation 900 -- Min 24.781271360218728 Max 51.06443795439011 Avg 47.822221618094815 Std 6.389393515177119 -- Generation 910 -- Min 30.413378487541166 Max 51.06443795439011 Avg 49.25465419747714 Std 4.607671019214376 -- Generation 920 -- Min 28.911483253588518 Max 51.06443795439011 Avg 48.69332085378735 Std 4.755094874955079 -- Generation 930 -- Min 19.712374945628532 Max 51.06443795439011 Avg 49.4592874231032 Std 4.3334602466412 -- Generation 940 -- Min 23.654849934754242 Max 51.06443795439011 Avg 48.41171549742125 Std 5.219602864184854 -- Generation 950 -- Min 37.92285465730441 Max 51.06443795439011 Avg 49.75966646989373 Std 2.9381125411873055 -- Generation 960 -- Min 24.21806064748648 Max 51.06443795439011 Avg 48.22397859317715 Std 5.777763282662079 -- Generation 970 -- Min 29.099220157832598 Max 51.06443795439011 Avg 48.33474336668114 Std 5.6588536998139425 -- Generation 980 -- Min 20.27558565836078 Max 51.06443795439011 Avg 48.70458506804201 Std 5.435186350417854 -- Generation 990 -- Min 26.846377306903623 Max 51.06443795439011 Avg 49.36354160193872 Std 4.339429605723019 -- Generation 1000 -- Min 32.103010625737895 Max 51.06443795439011 Avg 49.27155051885912 Std 4.083903409043332 -- End of (successful) evolution -- Fitness of the best solution is: 51.0644 Score components in the best solution: #####Begin##### D6HawkinsES D6PbsaPB GASPS GCSSLipo OECSHB OEChemgauss3 OECCG3Metal OECCG4HB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 51.06 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 51.06 EF of the best solution in a fraction of screening data of 0.05: 13.34 EF of the best solution in a fraction of screening data of 0.1: 7.14 BEDROC of the best solution for alpha equals to 160.9: 0.78 BEDROC of the best solution for alpha equals to 32.2: 0.67 BEDROC of the best solution for alpha equals to 16.1: 0.69 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 50.82 Std EF for fraction of size 0.01 in bootstrap: 1.63 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 50.82 Std EF for fraction of size 0.01 in bootstrap: 1.63 Mean EF for fraction of size 0.05 in bootstrap: 13.34 Std EF for fraction of size 0.05 in bootstrap: 0.42 Mean EF for fraction of size 0.1 in bootstrap: 7.13 Std EF for fraction of size 0.1 in bootstrap: 0.20 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.78 Std BEDROC for alpha 160.9 in bootstrap: 0.02 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.67 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.69 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 OECCG4HB. EF is: 46.00 Mean EF for fraction of size 0.01 in bootstrap of best function: 45.67 Std EF for fraction of size 0.01 in bootstrap of best function: 1.50 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 OECCG4HB. EF: 46.00 Mean EF for fraction of size 0.01 in bootstrap of best function: 45.67 Std EF for fraction of size 0.01 in bootstrap of best function: 1.50 Best individual scoring functions for fraction of screened data 0.05 is OECCG4HB. EF: 12.52 Mean EF for fraction of size 0.05 in bootstrap of best function: 12.50 Std EF for fraction of size 0.05 in bootstrap of best function: 0.40 Best individual scoring functions for fraction of screened data 0.1 is OECCG4HB. EF: 6.69 Mean EF for fraction of size 0.1 in bootstrap of best function: 6.69 Std EF for fraction of size 0.1 in bootstrap of best function: 0.20 Best individual scoring functions for Alpha=160.9 is OECCG3Metal. BEDROC is: 0.72 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.72 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=32.2 is OECCG4HB. BEDROC is: 0.61 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.61 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is OECCG4HB. BEDROC is: 0.64 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.64 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: 19.15 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 19.15 EF of all functions combination at a fraction of screening data of 0.05: 8.16 EF of all functions combination at a fraction of screening data of 0.1: 5.17 BEDROC of all functions combination for alpha equals to 160.9: 0.33 BEDROC of all functions combination for alpha equals to 32.2: 0.35 BEDROC of all functions combination for alpha equals to 16.1: 0.42 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 68.15 Maximum EF at a fraction of screening data of 0.05: 19.96 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: 937.72