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 D6PbsaVDW 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 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 OECCG3LigDesolv correlated with rankings of scores: OECCG4LigDesolv Ranking of score OECCG3LigDesolvHB correlated with rankings of scores: OECCG4LigDesolvHB Ranking of score OECCG4Steric correlated with rankings of scores: OEShapegauss 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 D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA D6SASA D6SASAComLigTot D6SASALigTot D6SASAPercPhobicExpo D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG 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 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 2.62642337056228 Max 11.256100159552629 Avg 6.582942576645028 Std 1.7882474134269482 -- Generation 20 -- Min 6.003253418428069 Max 13.694921860789032 Avg 11.877061685021278 Std 1.4598483998763925 -- Generation 30 -- Min 6.378456757079823 Max 14.070125199440785 Avg 12.995167634203494 Std 1.4175674220096552 -- Generation 40 -- Min 4.5024400638210516 Max 14.44532853809254 Avg 13.349734789229414 Std 1.7897474558004791 -- Generation 50 -- Min 6.5660584264057 Max 14.44532853809254 Avg 13.60862509289913 Std 1.5375144288840752 -- Generation 60 -- Min 5.440448410450437 Max 14.820531876744294 Avg 14.011968681949774 Std 1.4150427190156731 -- Generation 70 -- Min 4.314838394495174 Max 15.570938554047803 Avg 13.760582445053098 Std 2.1357566403420267 -- Generation 80 -- Min 10.130490143597365 Max 15.946141892699558 Avg 14.8205318767443 Std 1.24977072517172 -- Generation 90 -- Min 5.440448410450437 Max 16.133743562025433 Avg 15.083174213800534 Std 2.0828010129416543 -- Generation 100 -- Min 6.5660584264057 Max 16.321345231351312 Avg 15.131950647825267 Std 2.1961770325934435 -- Generation 110 -- Min 6.190855087753946 Max 16.321345231351312 Avg 15.456501535759042 Std 2.1615579616264493 -- Generation 120 -- Min 6.941261765057455 Max 16.321345231351312 Avg 15.409601118427572 Std 2.1620667128043114 -- Generation 130 -- Min 9.567685135619735 Max 16.321345231351312 Avg 15.55593042050176 Std 1.7541869618027814 -- Generation 140 -- Min 7.691668442360963 Max 16.321345231351312 Avg 15.27452791651294 Std 2.039805640785037 -- Generation 150 -- Min 4.127236725169297 Max 16.321345231351312 Avg 15.160090898224155 Std 2.6171199404187826 -- Generation 160 -- Min 4.127236725169297 Max 16.321345231351312 Avg 15.206991315555625 Std 2.629881005395054 -- Generation 170 -- Min 3.3768300478657887 Max 16.321345231351312 Avg 15.025017696309524 Std 2.63673395429329 -- Generation 180 -- Min 3.0016267092140345 Max 16.321345231351312 Avg 15.116942514279204 Std 2.577892691201204 -- Generation 190 -- Min 7.504066773035086 Max 16.321345231351312 Avg 15.477137719384888 Std 2.049328212175422 -- Generation 200 -- Min 7.316465103709208 Max 16.321345231351312 Avg 15.178851065156739 Std 2.021070841717529 -- Generation 210 -- Min 9.380083466293858 Max 16.508946900677188 Avg 15.550302370421972 Std 1.8392418291780788 -- Generation 220 -- Min 6.003253418428069 Max 16.508946900677188 Avg 15.28203198328593 Std 2.418740690785015 -- Generation 230 -- Min 6.5660584264057 Max 16.508946900677188 Avg 15.41710518520057 Std 2.3438018893081796 -- Generation 240 -- Min 4.127236725169297 Max 16.508946900677188 Avg 15.584070670900593 Std 2.3315883865936 -- Generation 250 -- Min 1.6884150239328943 Max 16.508946900677188 Avg 15.630971088232052 Std 2.446728560519623 -- Generation 260 -- Min 3.3768300478657887 Max 16.508946900677188 Avg 15.328932400617418 Std 2.4605580635354243 -- Generation 270 -- Min 3.3768300478657887 Max 16.508946900677188 Avg 15.038149813162299 Std 2.8627203344263905 -- Generation 280 -- Min 7.87927011168684 Max 16.508946900677188 Avg 15.366452734482577 Std 2.0276772624990254 -- Generation 290 -- Min 2.814025039888157 Max 16.696548570003067 Avg 15.25201571619379 Std 2.504956514485563 -- Generation 300 -- Min 3.93963505584342 Max 16.696548570003067 Avg 15.424609251973601 Std 2.5712490707501074 -- Generation 310 -- Min 4.877643402472806 Max 16.696548570003067 Avg 15.060662013481394 Std 2.6776588085400044 -- Generation 320 -- Min 6.190855087753946 Max 16.508946900677188 Avg 15.24638766611401 Std 2.712626076510135 -- Generation 330 -- Min 6.003253418428069 Max 16.508946900677188 Avg 15.165718948303896 Std 2.4860895075174767 -- Generation 340 -- Min 4.127236725169297 Max 16.508946900677188 Avg 15.555930420501712 Std 2.3684931786991843 -- Generation 350 -- Min 2.814025039888157 Max 16.508946900677188 Avg 15.19385919870278 Std 2.7427716929090384 -- Generation 360 -- Min 4.127236725169297 Max 16.508946900677188 Avg 14.995001429217346 Std 3.0903928822927584 -- Generation 370 -- Min 5.628050079776314 Max 16.508946900677188 Avg 14.993125412524087 Std 2.709227928712675 -- Generation 380 -- Min 4.127236725169297 Max 16.508946900677188 Avg 15.696631672496123 Std 2.28767217093483 -- Generation 390 -- Min 5.628050079776314 Max 16.508946900677188 Avg 15.01938964622971 Std 2.5648407345747173 -- Generation 400 -- Min 6.378456757079823 Max 16.508946900677188 Avg 15.569062537354526 Std 2.304141848720226 -- Generation 410 -- Min 3.0016267092140345 Max 16.508946900677188 Avg 15.655359305244428 Std 2.232282503413325 -- Generation 420 -- Min 7.128863434383331 Max 16.508946900677188 Avg 15.402097051654486 Std 2.2898933643036408 -- Generation 430 -- Min 7.316465103709208 Max 16.508946900677188 Avg 15.539046270262396 Std 2.0245436390124674 -- Generation 440 -- Min 8.442075119664471 Max 16.508946900677188 Avg 15.317676300457848 Std 2.2182062950436072 -- Generation 450 -- Min 7.128863434383331 Max 16.508946900677188 Avg 15.516534069943281 Std 2.1429818421352085 -- Generation 460 -- Min 6.190855087753946 Max 16.508946900677188 Avg 15.923629692380427 Std 1.7690907046758486 -- Generation 470 -- Min 4.877643402472806 Max 16.696548570003067 Avg 15.392716968188196 Std 2.456131465439284 -- Generation 480 -- Min 2.62642337056228 Max 16.696548570003067 Avg 14.715474941921789 Std 3.2290732632352794 -- Generation 490 -- Min 2.814025039888157 Max 16.696548570003067 Avg 15.23700758264772 Std 2.9626313167215526 -- Generation 500 -- Min 6.378456757079823 Max 16.696548570003067 Avg 15.632847104925318 Std 2.3624488351388275 -- Generation 510 -- Min 6.753660095731577 Max 16.696548570003067 Avg 15.105686414119607 Std 2.823823300758737 -- Generation 520 -- Min 5.25284674112456 Max 16.696548570003067 Avg 15.175099031770184 Std 2.9042404722338833 -- Generation 530 -- Min 4.5024400638210516 Max 16.696548570003067 Avg 15.25201571619379 Std 2.933132751736926 -- Generation 540 -- Min 6.003253418428069 Max 16.696548570003067 Avg 15.064414046867924 Std 2.568636137332095 -- Generation 550 -- Min 8.066871781012717 Max 16.696548570003067 Avg 15.854217074729855 Std 2.0280937876242575 -- Generation 560 -- Min 2.62642337056228 Max 16.696548570003067 Avg 15.32330435053762 Std 2.9391715844744195 -- Generation 570 -- Min 4.314838394495174 Max 16.696548570003067 Avg 15.46212958583877 Std 2.844523882470524 -- Generation 580 -- Min 8.817278458316226 Max 16.696548570003067 Avg 15.833580891104006 Std 1.8188656672177514 -- Generation 590 -- Min 4.690041733146929 Max 16.696548570003067 Avg 15.387088918108418 Std 2.442856129413885 -- Generation 600 -- Min 3.752033386517543 Max 16.696548570003067 Avg 15.726647939588252 Std 2.4470413982334613 -- Generation 610 -- Min 4.5024400638210516 Max 16.696548570003067 Avg 14.661070457817283 Std 3.1161506939506087 -- Generation 620 -- Min 2.62642337056228 Max 16.696548570003067 Avg 14.640434274191435 Std 3.453187754324915 -- Generation 630 -- Min 2.438821701236403 Max 16.696548570003067 Avg 15.437741368826407 Std 2.4765260768701847 -- Generation 640 -- Min 6.003253418428069 Max 16.696548570003067 Avg 15.321428333844365 Std 2.451065168659326 -- Generation 650 -- Min 3.3768300478657887 Max 17.071751908654818 Avg 15.1469587813713 Std 2.9584753512399753 -- Generation 660 -- Min 3.93963505584342 Max 17.259353577980697 Avg 16.1299915286389 Std 2.5708931669254635 -- Generation 670 -- Min 3.0016267092140345 Max 17.259353577980697 Avg 16.024934593816408 Std 2.9776327014956423 -- Generation 680 -- Min 4.5024400638210516 Max 17.259353577980697 Avg 16.313841164578257 Std 2.345684132277275 -- Generation 690 -- Min 4.127236725169297 Max 17.259353577980697 Avg 15.833580891104019 Std 2.740269013836378 -- Generation 700 -- Min 3.5644317171916655 Max 17.259353577980697 Avg 16.135619578718675 Std 2.619915580176918 -- Generation 710 -- Min 2.0636183625846485 Max 17.446955247306573 Avg 16.206908213062512 Std 2.8181361414748918 -- Generation 720 -- Min 4.127236725169297 Max 18.19736192461008 Avg 15.65535930524444 Std 3.4291999533076813 -- Generation 730 -- Min 2.438821701236403 Max 18.19736192461008 Avg 16.248180580314205 Std 3.766908384056162 -- Generation 740 -- Min 0.9380083466293857 Max 18.19736192461008 Avg 16.14687567887823 Std 3.7910630560126197 -- Generation 750 -- Min 1.1256100159552629 Max 18.19736192461008 Avg 16.12623949525239 Std 3.8442250858356073 -- Generation 760 -- Min 5.440448410450437 Max 18.19736192461008 Avg 16.95168684028624 Std 3.114359485913919 -- Generation 770 -- Min 2.62642337056228 Max 18.19736192461008 Avg 15.816696740864693 Std 4.14380578774289 -- Generation 780 -- Min 4.877643402472806 Max 18.19736192461008 Avg 16.74344898733452 Std 3.249721760587238 -- Generation 790 -- Min 5.815651749102192 Max 18.19736192461008 Avg 16.677788403070466 Std 3.1384475307476682 -- Generation 800 -- Min 5.25284674112456 Max 18.19736192461008 Avg 16.060578910988333 Std 3.602918753894963 -- Generation 810 -- Min 4.5024400638210516 Max 18.19736192461008 Avg 17.039859624869404 Std 2.9452930342147075 -- Generation 820 -- Min 3.0016267092140345 Max 18.19736192461008 Avg 16.356989548523213 Std 3.717136181109754 -- Generation 830 -- Min 5.25284674112456 Max 18.19736192461008 Avg 16.460170466652443 Std 3.6417557673070546 -- Generation 840 -- Min 2.2512200319105258 Max 18.19736192461008 Avg 16.758457120880593 Std 3.111706651018903 -- Generation 850 -- Min 4.127236725169297 Max 18.19736192461008 Avg 16.634640019125516 Std 3.270091903525591 -- Generation 860 -- Min 1.5008133546070173 Max 18.19736192461008 Avg 15.79043250715907 Std 4.633043809294648 -- Generation 870 -- Min 4.5024400638210516 Max 18.19736192461008 Avg 16.831621771917682 Std 3.345425408701297 -- Generation 880 -- Min 5.25284674112456 Max 18.19736192461008 Avg 16.456418433265927 Std 3.238624295319518 -- Generation 890 -- Min 3.752033386517543 Max 18.19736192461008 Avg 16.83349778861094 Std 3.18656276908579 -- Generation 900 -- Min 3.5644317171916655 Max 18.19736192461008 Avg 16.236924480154652 Std 4.203899750419834 -- Generation 910 -- Min 2.62642337056228 Max 18.19736192461008 Avg 17.013595391163783 Std 3.3029291833177346 -- Generation 920 -- Min 3.1892283785399114 Max 18.19736192461008 Avg 16.24442854692769 Std 3.8369100423108593 -- Generation 930 -- Min 2.2512200319105258 Max 18.19736192461008 Avg 16.43390623294682 Std 3.78165135131453 -- Generation 940 -- Min 1.8760166932587714 Max 18.19736192461008 Avg 16.610251802113147 Std 3.431461718378933 -- Generation 950 -- Min 4.877643402472806 Max 18.19736192461008 Avg 16.537087151076054 Std 3.6254598988458526 -- Generation 960 -- Min 3.1892283785399114 Max 18.19736192461008 Avg 16.535211134382795 Std 3.47017655253256 -- Generation 970 -- Min 1.5008133546070173 Max 18.19736192461008 Avg 16.469550550118736 Std 3.385915984083156 -- Generation 980 -- Min 0.9380083466293857 Max 18.19736192461008 Avg 16.865390072396337 Std 3.064805013152201 -- Generation 990 -- Min 4.877643402472806 Max 18.19736192461008 Avg 16.422650132787272 Std 3.502621135821097 -- Generation 1000 -- Min 5.815651749102192 Max 18.19736192461008 Avg 16.50519486729066 Std 3.4219675836053693 -- End of (successful) evolution -- Fitness of the best solution is: 18.1974 Score components in the best solution: #####Begin##### Dock35 D6PbsaSA D6SASAPercPhobicExpo D6SASAComPhilic D6SASAPercOtherExpo D6SASAComOther OECSLipo OECSHB OECCG3Don OEPLPNonPolar OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 18.20 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 18.20 EF of the best solution in a fraction of screening data of 0.05: 6.75 EF of the best solution in a fraction of screening data of 0.1: 4.50 BEDROC of the best solution for alpha equals to 160.9: 0.29 BEDROC of the best solution for alpha equals to 32.2: 0.30 BEDROC of the best solution for alpha equals to 16.1: 0.36 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 17.92 Std EF for fraction of size 0.01 in bootstrap: 1.51 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 17.92 Std EF for fraction of size 0.01 in bootstrap: 1.51 Mean EF for fraction of size 0.05 in bootstrap: 6.74 Std EF for fraction of size 0.05 in bootstrap: 0.41 Mean EF for fraction of size 0.1 in bootstrap: 4.50 Std EF for fraction of size 0.1 in bootstrap: 0.22 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.29 Std BEDROC for alpha 160.9 in bootstrap: 0.02 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.30 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.36 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 D6PbsaSA. EF is: 17.26 Mean EF for fraction of size 0.01 in bootstrap of best function: 17.09 Std EF for fraction of size 0.01 in bootstrap of best function: 1.46 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 D6PbsaSA. EF: 17.26 Mean EF for fraction of size 0.01 in bootstrap of best function: 17.09 Std EF for fraction of size 0.01 in bootstrap of best function: 1.46 Best individual scoring functions for fraction of screened data 0.05 is D6PbsaSA. EF: 7.02 Mean EF for fraction of size 0.05 in bootstrap of best function: 7.00 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 D6PbsaSA. EF: 4.37 Mean EF for fraction of size 0.1 in bootstrap of best function: 4.36 Std EF for fraction of size 0.1 in bootstrap of best function: 0.21 Best individual scoring functions for Alpha=160.9 is D6PbsaSA. BEDROC is: 0.29 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.29 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=32.2 is D6PbsaSA. BEDROC is: 0.31 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.31 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is D6PbsaSA. BEDROC is: 0.36 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.36 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: 0.75 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 0.75 EF of all functions combination at a fraction of screening data of 0.05: 1.13 EF of all functions combination at a fraction of screening data of 0.1: 1.18 BEDROC of all functions combination for alpha equals to 160.9: 0.02 BEDROC of all functions combination for alpha equals to 32.2: 0.04 BEDROC of all functions combination for alpha equals to 16.1: 0.08 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 67.72 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: 1043.03