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 D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6GridVDW correlated with rankings of scores: D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6Hawkins correlated with rankings of scores: D6HawkinsVDW 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 D6SASAPercPhobicExpo Ranking of score D6SASAComLigTot correlated with rankings of scores: D6SASAComPhobic Ranking of score D6SASAPercPhobicExpo correlated with rankings of scores: D6SASAComPhobic 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 GCSDeClash correlated with rankings of scores: OECSClash 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 OEPLP Ranking of score OECCG4Steric correlated with rankings of scores: OEPLP OEShapegauss Ranking of score OEPLP correlated with rankings of scores: OEPLPNonPolar Number of rankings removed due to correlation :26 Number of rankings not correlated :55 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSLipo GCSHRot GCSDeInt GGSNoSimplex GGSSHBExt GGSSVDWExt GGSSInt GPLPNoSimplex GPLPSPLP GPLPSHB GPLPSCHO GPLPDEClash GPLPDETors OEChemScore OECSRB OECSClash OECSLipo OECSHB OEChemgauss3 OECCG3Steric OECCG3Clash OECCG3ProDesolv OECCG3ACC OECCG3Don 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 0.14094793884855183 Max 0.36442950438340066 Avg 0.3024960874360309 Std 0.03567868893727375 -- Generation 20 -- Min 0.23034923436815333 Max 0.41546230317530997 Avg 0.3862020975933958 Std 0.02833795294877814 -- Generation 30 -- Min 0.3326878987755022 Max 0.44282992529684295 Avg 0.4141999381939291 Std 0.023718387952715435 -- Generation 40 -- Min 0.29360814968428534 Max 0.4537128037286349 Avg 0.432583339953722 Std 0.03046421747357964 -- Generation 50 -- Min 0.26100358407566443 Max 0.46831257897063183 Avg 0.4473069058732159 Std 0.03689569444821645 -- Generation 60 -- Min 0.2973804679988329 Max 0.4703057855754108 Avg 0.4502538957552126 Std 0.04129208838078308 -- Generation 70 -- Min 0.29620611752190745 Max 0.4710708176086125 Avg 0.4510220990764599 Std 0.040517894074245484 -- Generation 80 -- Min 0.3439681256723557 Max 0.47702268679180354 Avg 0.4575164996426224 Std 0.032487429511078414 -- Generation 90 -- Min 0.22610064111407271 Max 0.47702268679180354 Avg 0.4570071428206825 Std 0.04240892364407863 -- Generation 100 -- Min 0.3254077015673994 Max 0.47702268679180354 Avg 0.4649552164209606 Std 0.03064207439857994 -- Generation 110 -- Min 0.23573121606966022 Max 0.47702268679180354 Avg 0.4552752075104899 Std 0.04640041420937707 -- Generation 120 -- Min 0.2107359124114811 Max 0.4774679732742067 Avg 0.4649212272444252 Std 0.03599827496037365 -- Generation 130 -- Min 0.234748657018697 Max 0.47702268679180354 Avg 0.4556440862489827 Std 0.04424276419072855 -- Generation 140 -- Min 0.2972126075202442 Max 0.47744356326325305 Avg 0.4540537791598275 Std 0.04432279610404498 -- Generation 150 -- Min 0.3428460382867487 Max 0.47744356326325305 Avg 0.4650372220683498 Std 0.026733088643259423 -- Generation 160 -- Min 0.2634528067366481 Max 0.47753247789477454 Avg 0.4510658039938207 Std 0.05008098922984796 -- Generation 170 -- Min 0.2671843806632564 Max 0.48029501160892357 Avg 0.45854973638476815 Std 0.04054421068308846 -- Generation 180 -- Min 0.3176399774020469 Max 0.48243653140945586 Avg 0.46644121732211397 Std 0.03588503691517044 -- Generation 190 -- Min 0.3280113966623171 Max 0.48243653140945586 Avg 0.4719555287535187 Std 0.029665194156757353 -- Generation 200 -- Min 0.30744054390981007 Max 0.48243653140945586 Avg 0.46709128880700307 Std 0.03223688388839533 -- Generation 210 -- Min 0.28826944283020006 Max 0.4824971345923702 Avg 0.468412413558757 Std 0.03489344576644107 -- Generation 220 -- Min 0.30519035817432133 Max 0.4824971345923702 Avg 0.46972177421032235 Std 0.030148416085900694 -- Generation 230 -- Min 0.33907284746531285 Max 0.4824971345923702 Avg 0.4674284287962681 Std 0.03258221117237974 -- Generation 240 -- Min 0.2615545434426885 Max 0.4824971345923702 Avg 0.46742277942736804 Std 0.036485385192867724 -- Generation 250 -- Min 0.28459567810138525 Max 0.4824971345923702 Avg 0.4621419104432365 Std 0.04175193655762215 -- Generation 260 -- Min 0.23350544514469912 Max 0.4824971345923702 Avg 0.4625037074281447 Std 0.04329628970233015 -- Generation 270 -- Min 0.2616302207442523 Max 0.4824971345923702 Avg 0.4649843498491832 Std 0.043735093368438005 -- Generation 280 -- Min 0.24587200779789087 Max 0.4824971345923702 Avg 0.4712193233876429 Std 0.03793077372281473 -- Generation 290 -- Min 0.27864782307470454 Max 0.4824971345923702 Avg 0.4573162190288873 Std 0.04511988826266459 -- Generation 300 -- Min 0.24970697692449803 Max 0.4824971345923702 Avg 0.45872249420914235 Std 0.04658099834225785 -- Generation 310 -- Min 0.3040584392848116 Max 0.4824971345923702 Avg 0.467668799913773 Std 0.033419301133684194 -- Generation 320 -- Min 0.2433270364735124 Max 0.4824971345923702 Avg 0.4676305941574739 Std 0.03833332902691513 -- Generation 330 -- Min 0.2911300655983972 Max 0.4824971345923702 Avg 0.4706229179352735 Std 0.032434496881628964 -- Generation 340 -- Min 0.27393294164171716 Max 0.4824971345923702 Avg 0.464557287585167 Std 0.04191034520857982 -- Generation 350 -- Min 0.2988103403228231 Max 0.4824971345923702 Avg 0.4642072991278519 Std 0.04011385312672002 -- Generation 360 -- Min 0.2599434029297438 Max 0.4824971345923702 Avg 0.4722329652562206 Std 0.032479536738431014 -- Generation 370 -- Min 0.2701736959647165 Max 0.4824971345923702 Avg 0.4671730043607731 Std 0.03849751926499073 -- Generation 380 -- Min 0.26758561063451575 Max 0.4824971345923702 Avg 0.46378640452299313 Std 0.046847497409259864 -- Generation 390 -- Min 0.3544867370453881 Max 0.4824971345923702 Avg 0.47355455963538545 Std 0.026368797827245133 -- Generation 400 -- Min 0.30360467925411927 Max 0.4824971345923702 Avg 0.4749489835282064 Std 0.02613533961968228 -- Generation 410 -- Min 0.2204401557307493 Max 0.4824971345923702 Avg 0.4637255242185314 Std 0.04422161756866336 -- Generation 420 -- Min 0.26737337864681854 Max 0.4824971345923702 Avg 0.46084700567654807 Std 0.042288918580164404 -- Generation 430 -- Min 0.34655958615101656 Max 0.4824971345923702 Avg 0.4699294598433879 Std 0.030108450062217587 -- Generation 440 -- Min 0.2896564484282426 Max 0.4824971345923702 Avg 0.4561618509341692 Std 0.04862678665467735 -- Generation 450 -- Min 0.2600505799223833 Max 0.4824971345923702 Avg 0.4670090433819359 Std 0.038452944881613375 -- Generation 460 -- Min 0.24376136837510323 Max 0.4824971345923702 Avg 0.46796373145974135 Std 0.04173961346849726 -- Generation 470 -- Min 0.3000546376518396 Max 0.4824971345923702 Avg 0.4678425800506625 Std 0.03378396892984872 -- Generation 480 -- Min 0.26291194500315546 Max 0.4824971345923702 Avg 0.4571458793330016 Std 0.04707593627011666 -- Generation 490 -- Min 0.327610462022258 Max 0.4824971345923702 Avg 0.4630596719698955 Std 0.03953429713015272 -- Generation 500 -- Min 0.2551433309586617 Max 0.4824971345923702 Avg 0.4585348561898159 Std 0.047957883234817686 -- Generation 510 -- Min 0.2677628134686398 Max 0.4824971345923702 Avg 0.46372875884921055 Std 0.044173446463983086 -- Generation 520 -- Min 0.29672971687512734 Max 0.4824971345923702 Avg 0.4678726664804498 Std 0.037254524336700935 -- Generation 530 -- Min 0.3212811368020453 Max 0.4824971345923702 Avg 0.4602005525220285 Std 0.039179454770327186 -- Generation 540 -- Min 0.2503266888143817 Max 0.4824971345923702 Avg 0.45959706615163476 Std 0.04789050421648701 -- Generation 550 -- Min 0.278263713678148 Max 0.4824971345923702 Avg 0.46418058080633867 Std 0.04152768812035647 -- Generation 560 -- Min 0.34083599237272305 Max 0.4824971345923702 Avg 0.47553584695357715 Std 0.025510692142716184 -- Generation 570 -- Min 0.3352399291125382 Max 0.4824971345923702 Avg 0.46938457689433244 Std 0.03226105682413211 -- Generation 580 -- Min 0.23855606968172502 Max 0.4824971345923702 Avg 0.45879795489266917 Std 0.046105685896652114 -- Generation 590 -- Min 0.3256519311621254 Max 0.4824971345923702 Avg 0.4665227278922554 Std 0.037171992546594895 -- Generation 600 -- Min 0.2554981189670362 Max 0.4824971345923702 Avg 0.4715025135903803 Std 0.033906051635712614 -- Generation 610 -- Min 0.3483473754088292 Max 0.4824971345923702 Avg 0.46978187973347496 Std 0.02913019105680799 -- Generation 620 -- Min 0.27934675394926906 Max 0.4824971345923702 Avg 0.4579782824454705 Std 0.05299095537531216 -- Generation 630 -- Min 0.3362133804183344 Max 0.4824971345923702 Avg 0.4658167711596956 Std 0.03416391531749555 -- Generation 640 -- Min 0.34846378974313363 Max 0.4824971345923702 Avg 0.47055234457049094 Std 0.029191338256523442 -- Generation 650 -- Min 0.33023004832449987 Max 0.4824971345923702 Avg 0.46788877024752507 Std 0.03248600796230923 -- Generation 660 -- Min 0.22513729643112904 Max 0.4824971345923702 Avg 0.46262494805193394 Std 0.04633140239403267 -- Generation 670 -- Min 0.25346276835137194 Max 0.4824971345923702 Avg 0.4659908609012006 Std 0.04394452674939805 -- Generation 680 -- Min 0.2735431093225703 Max 0.4824971345923702 Avg 0.4654895882881439 Std 0.039475928162953734 -- Generation 690 -- Min 0.3386894832166616 Max 0.4824971345923702 Avg 0.46491957193385103 Std 0.03588271734483328 -- Generation 700 -- Min 0.2803850252555336 Max 0.4824971345923702 Avg 0.46038240855553325 Std 0.04659574709520384 -- Generation 710 -- Min 0.29839969943062994 Max 0.4824971345923702 Avg 0.46957857037826395 Std 0.036426104743603166 -- Generation 720 -- Min 0.21261337756562446 Max 0.4824971345923702 Avg 0.459359685487121 Std 0.052539760112107155 -- Generation 730 -- Min 0.3158863022530713 Max 0.4824971345923702 Avg 0.47011398989679365 Std 0.033280514897764665 -- Generation 740 -- Min 0.2908633369295701 Max 0.4824971345923702 Avg 0.4696639909205591 Std 0.037605338634032585 -- Generation 750 -- Min 0.3052894733060272 Max 0.4824971345923702 Avg 0.46541320141793235 Std 0.03831262536296472 -- Generation 760 -- Min 0.3187684625348848 Max 0.4824971345923702 Avg 0.4637003021248239 Std 0.04106481388218344 -- Generation 770 -- Min 0.30489812034854563 Max 0.4824971345923702 Avg 0.4702270957380841 Std 0.03240875005771938 -- Generation 780 -- Min 0.3300320646536378 Max 0.4824971345923702 Avg 0.46957799122629335 Std 0.031152450906786852 -- Generation 790 -- Min 0.2371192772617824 Max 0.4824971345923702 Avg 0.47107189535557537 Std 0.033001032292489685 -- Generation 800 -- Min 0.33268835459431884 Max 0.4824971345923702 Avg 0.47119853385832927 Std 0.03203807615820361 -- Generation 810 -- Min 0.29193146222297217 Max 0.4824971345923702 Avg 0.4603848464000245 Std 0.04233224761827738 -- Generation 820 -- Min 0.27661907435847444 Max 0.4824971345923702 Avg 0.4665919842530013 Std 0.0361148956865276 -- Generation 830 -- Min 0.31033951250406355 Max 0.4824971345923702 Avg 0.4629884091953198 Std 0.03997826511084318 -- Generation 840 -- Min 0.27532064656441985 Max 0.4824971345923702 Avg 0.46099623024612557 Std 0.0450891577936406 -- Generation 850 -- Min 0.31155157096798825 Max 0.4824971345923702 Avg 0.4693212298653032 Std 0.030597058394855277 -- Generation 860 -- Min 0.28462760204013077 Max 0.4824971345923702 Avg 0.4597948688110147 Std 0.043450052898394834 -- Generation 870 -- Min 0.27166147644452154 Max 0.4824971345923702 Avg 0.4630124095344927 Std 0.04676357674283705 -- Generation 880 -- Min 0.2430264884982124 Max 0.4824971345923702 Avg 0.4646932413013204 Std 0.04223222154045168 -- Generation 890 -- Min 0.24897991808263065 Max 0.4824971345923702 Avg 0.4663178377368945 Std 0.04200323251930254 -- Generation 900 -- Min 0.27993130657817655 Max 0.4824971345923702 Avg 0.4644990432611613 Std 0.042237806671233724 -- Generation 910 -- Min 0.3708259522835976 Max 0.4824971345923702 Avg 0.4746061150886823 Std 0.02026805121670411 -- Generation 920 -- Min 0.3107368465285915 Max 0.4824971345923702 Avg 0.46513081388783684 Std 0.03382284938958549 -- Generation 930 -- Min 0.29299247196495937 Max 0.4824971345923702 Avg 0.46814457597441766 Std 0.03350776845141435 -- Generation 940 -- Min 0.2297243554014192 Max 0.4824971345923702 Avg 0.4515885084521391 Std 0.051872134195863576 -- Generation 950 -- Min 0.2725700077979898 Max 0.4824971345923702 Avg 0.4624842976699744 Std 0.041575208432255484 -- Generation 960 -- Min 0.2680992836978354 Max 0.4824971345923702 Avg 0.462066901966498 Std 0.0384298357511402 -- Generation 970 -- Min 0.27834505668823 Max 0.4824971345923702 Avg 0.4597255553435965 Std 0.04698498931289826 -- Generation 980 -- Min 0.2993064212935121 Max 0.4824971345923702 Avg 0.46497755420009473 Std 0.03709351114400967 -- Generation 990 -- Min 0.262443266986111 Max 0.4824971345923702 Avg 0.46306854255688196 Std 0.04540378178007552 -- Generation 1000 -- Min 0.23172139233016295 Max 0.4824971345923702 Avg 0.4603642242220279 Std 0.05020220048993524 -- End of (successful) evolution -- Fitness of the best solution is: 0.4825 Score components in the best solution: #####Begin##### Dock35 D6PbsaSA D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSHRot GGSSHBExt GPLPSCHO OECSRB #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.48 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 24.79 EF of the best solution in a fraction of screening data of 0.05: 8.40 EF of the best solution in a fraction of screening data of 0.1: 5.30 BEDROC of the best solution for alpha equals to 160.9: 0.48 BEDROC of the best solution for alpha equals to 32.2: 0.42 BEDROC of the best solution for alpha equals to 16.1: 0.46 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.48 Std BEDROC for alpha 160.9 in bootstrap: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 24.73 Std EF for fraction of size 0.01 in bootstrap: 1.80 Mean EF for fraction of size 0.05 in bootstrap: 8.37 Std EF for fraction of size 0.05 in bootstrap: 0.47 Mean EF for fraction of size 0.1 in bootstrap: 5.29 Std EF for fraction of size 0.1 in bootstrap: 0.25 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.48 Std BEDROC for alpha 160.9 in bootstrap: 0.03 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.42 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.46 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 Alpha=160.9 is GASPS. BEDROC is: 0.33 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.33 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.03 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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: 15.62 Mean EF for fraction of size 0.01 in bootstrap of best function: 15.57 Std EF for fraction of size 0.01 in bootstrap of best function: 1.64 Best individual scoring functions for fraction of screened data 0.05 is GASPS. EF: 6.26 Mean EF for fraction of size 0.05 in bootstrap of best function: 6.28 Std EF for fraction of size 0.05 in bootstrap of best function: 0.44 Best individual scoring functions for fraction of screened data 0.1 is GASPS. EF: 4.23 Mean EF for fraction of size 0.1 in bootstrap of best function: 4.20 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: 0.33 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.33 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: 0.29 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.29 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: 0.35 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.35 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.02 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: BEDROC of all functions combination for alpha equals to 160.9: 0.13 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 5.95 EF of all functions combination at a fraction of screening data of 0.05: 3.78 EF of all functions combination at a fraction of screening data of 0.1: 2.88 BEDROC of all functions combination for alpha equals to 160.9: 0.13 BEDROC of all functions combination for alpha equals to 32.2: 0.16 BEDROC of all functions combination for alpha equals to 16.1: 0.21 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 57.28 Maximum EF at a fraction of screening data of 0.05: 19.94 Maximum EF at a fraction of screening data of 0.1: 9.97 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 708.50