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 D6HawkinsVDW D6PbsaVDW 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 D6Pbsa D6PbsaVDW Ranking of score D6GridVDW correlated with rankings of scores: D6HawkinsVDW D6Pbsa D6PbsaVDW Ranking of score D6HawkinsVDW correlated with rankings of scores: 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 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 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 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 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 0.34038417591739706 Max 0.5858841892604846 Avg 0.5037200852178407 Std 0.05794933790971254 -- Generation 20 -- Min 0.4973264180546499 Max 0.6178576068961303 Avg 0.5842312904308201 Std 0.023391300259966344 -- Generation 30 -- Min 0.5046842381667968 Max 0.6703569788697699 Avg 0.6444278454110869 Std 0.023702794069792445 -- Generation 40 -- Min 0.5096149790191532 Max 0.6841138844888548 Avg 0.664535328759175 Std 0.026546638214196595 -- Generation 50 -- Min 0.3525287824750112 Max 0.6983715549599459 Avg 0.6701536292916392 Std 0.053943857692541494 -- Generation 60 -- Min 0.41520000045888983 Max 0.7022369064249566 Avg 0.6797193322599125 Std 0.04847899079982367 -- Generation 70 -- Min 0.3079244392634457 Max 0.7075772358282001 Avg 0.6877160188735186 Std 0.048956740592913064 -- Generation 80 -- Min 0.3178719133164439 Max 0.7172455563120835 Avg 0.6764681347172181 Std 0.06648126793843381 -- Generation 90 -- Min 0.3159522913902487 Max 0.721801789122077 Avg 0.6945353774198637 Std 0.07251799437709419 -- Generation 100 -- Min 0.32356820403316183 Max 0.7239196318844803 Avg 0.6983879656761762 Std 0.06689206550300247 -- Generation 110 -- Min 0.2217457341301279 Max 0.7239196318844803 Avg 0.6979946439169159 Std 0.07568318816762364 -- Generation 120 -- Min 0.44716963108471547 Max 0.7239196318844803 Avg 0.6978544202681823 Std 0.06322169824865395 -- Generation 130 -- Min 0.332386552406308 Max 0.7239196318844803 Avg 0.7016594612056631 Std 0.06359704740804493 -- Generation 140 -- Min 0.3214465972693406 Max 0.7239375833259994 Avg 0.6905738338190811 Std 0.07394818667034951 -- Generation 150 -- Min 0.2584174948112919 Max 0.7239375833259994 Avg 0.684879639378848 Std 0.08838068099799556 -- Generation 160 -- Min 0.2462486877770629 Max 0.7239375833259994 Avg 0.6905372277477514 Std 0.07470182418177182 -- Generation 170 -- Min 0.08403523865547126 Max 0.7239375833259994 Avg 0.686073850635868 Std 0.10992204236401991 -- Generation 180 -- Min 0.31027474394223287 Max 0.7239375833259994 Avg 0.695045051944329 Std 0.0679881827918273 -- Generation 190 -- Min 0.17675999315325755 Max 0.7251984612490533 Avg 0.6872095886178173 Std 0.09466320177381887 -- Generation 200 -- Min 0.10658372095677403 Max 0.7251984612490533 Avg 0.6809773564136057 Std 0.10658691705293724 -- Generation 210 -- Min 0.32514861264233896 Max 0.7251984612490533 Avg 0.6954185259893493 Std 0.08051441177478573 -- Generation 220 -- Min 0.1918892919284608 Max 0.7251984612490533 Avg 0.6880536309253236 Std 0.10132440998058964 -- Generation 230 -- Min 0.21718765945854548 Max 0.7251984612490533 Avg 0.671027789660282 Std 0.1121786759164392 -- Generation 240 -- Min 0.3762384511287476 Max 0.7251984612490533 Avg 0.7025632890846377 Std 0.06257813701181475 -- Generation 250 -- Min 0.09965562233281287 Max 0.7251984612490533 Avg 0.6981547035529974 Std 0.08650239978131279 -- Generation 260 -- Min 0.18126014847935445 Max 0.7251984612490533 Avg 0.6914906506020901 Std 0.09486711676110407 -- Generation 270 -- Min 0.11194285412950433 Max 0.7251984612490533 Avg 0.6836024398236643 Std 0.10557990797681678 -- Generation 280 -- Min 0.4298032715205543 Max 0.7251984612490533 Avg 0.7047502113079709 Std 0.05647203627892254 -- Generation 290 -- Min 0.39164922516900447 Max 0.7251984612490533 Avg 0.7037627761593539 Std 0.060354830047997736 -- Generation 300 -- Min 0.09418689054685982 Max 0.7251984612490533 Avg 0.6739780067128044 Std 0.11621016223436248 -- Generation 310 -- Min 0.2672859001039612 Max 0.7251984612490533 Avg 0.6844683571235842 Std 0.08881068076181386 -- Generation 320 -- Min 0.23295545982253538 Max 0.7251984612490533 Avg 0.6780373807037247 Std 0.10388738589771901 -- Generation 330 -- Min 0.2648099937429032 Max 0.7251984612490533 Avg 0.6927327140855357 Std 0.08947384915923613 -- Generation 340 -- Min 0.17450605661423524 Max 0.7251984612490533 Avg 0.6771830837649098 Std 0.11683070390145814 -- Generation 350 -- Min 0.2853047559672273 Max 0.7251984612490533 Avg 0.6869115423323864 Std 0.09796588959478722 -- Generation 360 -- Min 0.2760186973117706 Max 0.7251984612490533 Avg 0.6838616902297631 Std 0.09618098909003782 -- Generation 370 -- Min 0.0877503542802466 Max 0.7251984612490533 Avg 0.6442279181341704 Std 0.14870414947822466 -- Generation 380 -- Min 0.18202269350507028 Max 0.7251984612490533 Avg 0.6787085791804652 Std 0.109795608784712 -- Generation 390 -- Min 0.44368499188852767 Max 0.7251984612490533 Avg 0.6954292364577058 Std 0.06206796000073682 -- Generation 400 -- Min 0.1627037711894161 Max 0.7251984612490533 Avg 0.6858535592842686 Std 0.09336646430126636 -- Generation 410 -- Min 0.3073478489293834 Max 0.7251984612490533 Avg 0.6922085630793622 Std 0.08020847003825197 -- Generation 420 -- Min 0.21845635880569972 Max 0.7251984612490533 Avg 0.6766180654543433 Std 0.10503268613903315 -- Generation 430 -- Min 0.2203613755774827 Max 0.7251984612490533 Avg 0.6893583769726152 Std 0.08674790300298242 -- Generation 440 -- Min 0.17455626275401295 Max 0.7251984612490533 Avg 0.6864360895651671 Std 0.0978262212153235 -- Generation 450 -- Min 0.1117330461077389 Max 0.7251984612490533 Avg 0.687374253512353 Std 0.09437857773942483 -- Generation 460 -- Min 0.22902755923207313 Max 0.7251984612490533 Avg 0.6941635037104039 Std 0.0844993279931025 -- Generation 470 -- Min 0.37591386385473996 Max 0.7251984612490533 Avg 0.6987459511163958 Std 0.07229505155808441 -- Generation 480 -- Min 0.37229440560113014 Max 0.7251984612490533 Avg 0.7029559992817391 Std 0.059970261181777326 -- Generation 490 -- Min 0.13176140443310205 Max 0.7251984612490533 Avg 0.6870882680516587 Std 0.09533351847282906 -- Generation 500 -- Min 0.16676480196192695 Max 0.7251984612490533 Avg 0.6774430531229433 Std 0.11400925151183641 -- Generation 510 -- Min 0.28327796528709204 Max 0.7251984612490533 Avg 0.6883348187699662 Std 0.09254139781489276 -- Generation 520 -- Min 0.2586260533161899 Max 0.7251984612490533 Avg 0.6968346008930238 Std 0.08796130482881735 -- Generation 530 -- Min 0.2238136998668984 Max 0.7251984612490533 Avg 0.6976426275982966 Std 0.07815059724149227 -- Generation 540 -- Min 0.2783799883063746 Max 0.7251984612490533 Avg 0.6891486389514327 Std 0.09274785562788652 -- Generation 550 -- Min 0.31063785654053194 Max 0.7251984612490533 Avg 0.7089682980810242 Std 0.054467916003667106 -- Generation 560 -- Min 0.38806540259041733 Max 0.7251984612490533 Avg 0.6853853763850563 Std 0.07761288503029544 -- Generation 570 -- Min 0.20879841625930204 Max 0.7251984612490533 Avg 0.6951450627062559 Std 0.08932426676482079 -- Generation 580 -- Min 0.12044003337451312 Max 0.7251984612490533 Avg 0.6895324484798327 Std 0.10168557777765733 -- Generation 590 -- Min 0.20151219540374593 Max 0.7251984612490533 Avg 0.6760854270754251 Std 0.11363540753245172 -- Generation 600 -- Min 0.2378000634342484 Max 0.7251984612490533 Avg 0.6928508563461953 Std 0.07911417528052005 -- Generation 610 -- Min 0.26533530854476245 Max 0.7251984612490533 Avg 0.681132976722685 Std 0.10367020074307828 -- Generation 620 -- Min 0.1474318861004242 Max 0.7251984612490533 Avg 0.6752438246365452 Std 0.11144920264507975 -- Generation 630 -- Min 0.1727440696571861 Max 0.7251984612490533 Avg 0.7024995490013758 Std 0.07787043630772796 -- Generation 640 -- Min 0.21348240398154844 Max 0.7251984612490533 Avg 0.6784934802415192 Std 0.09031081041515257 -- Generation 650 -- Min 0.14358506886182595 Max 0.7251984612490533 Avg 0.6729651255082194 Std 0.12453544553929266 -- Generation 660 -- Min 0.3251540919211665 Max 0.7251984612490533 Avg 0.6975775842037528 Std 0.0796637490431388 -- Generation 670 -- Min 0.3232646271181236 Max 0.7251984612490533 Avg 0.6848165138389919 Std 0.0867415531320238 -- Generation 680 -- Min 0.41021014253688687 Max 0.7251984612490533 Avg 0.7072496873204359 Std 0.053019182356934674 -- Generation 690 -- Min 0.2933374285464398 Max 0.7251984612490533 Avg 0.6823696745956985 Std 0.10019576488347756 -- Generation 700 -- Min 0.10820085203913929 Max 0.7251984612490533 Avg 0.6784284019351833 Std 0.11816351243925316 -- Generation 710 -- Min 0.145847154521034 Max 0.7251984612490533 Avg 0.680371924976246 Std 0.09034918181925301 -- Generation 720 -- Min 0.27545122769293123 Max 0.7251984612490533 Avg 0.7016779818006108 Std 0.07367183181240379 -- Generation 730 -- Min 0.214108809454751 Max 0.7251984612490533 Avg 0.6842489287058363 Std 0.0972263699303555 -- Generation 740 -- Min 0.2045064184211451 Max 0.7251984612490533 Avg 0.6927646139803955 Std 0.0881049086508966 -- Generation 750 -- Min 0.21332726929856136 Max 0.7251984612490533 Avg 0.6766358083902679 Std 0.10745907192442539 -- Generation 760 -- Min 0.22622998306619557 Max 0.7251984612490533 Avg 0.6827390132262253 Std 0.10573081771303618 -- Generation 770 -- Min 0.2749221511821475 Max 0.7251984612490533 Avg 0.6935253483528885 Std 0.07968766276460118 -- Generation 780 -- Min 0.135156624788344 Max 0.7251984612490533 Avg 0.6712916344249846 Std 0.11816678287282867 -- Generation 790 -- Min 0.42369268179357505 Max 0.7251984612490533 Avg 0.6908858330394447 Std 0.07532690166552343 -- Generation 800 -- Min 0.10363111094416068 Max 0.7251984612490533 Avg 0.6909703999991641 Std 0.10303884627335895 -- Generation 810 -- Min 0.24385614046565843 Max 0.7251984612490533 Avg 0.6860786019937254 Std 0.09544625665073912 -- Generation 820 -- Min 0.4234269023141701 Max 0.7251984612490533 Avg 0.7030520501646985 Std 0.06119057638815764 -- Generation 830 -- Min 0.14678564760108703 Max 0.7251984612490533 Avg 0.6603071777980252 Std 0.13090161014997367 -- Generation 840 -- Min 0.31438397205765395 Max 0.7251984612490533 Avg 0.7036079098515137 Std 0.06377013094531031 -- Generation 850 -- Min 0.10394111760007306 Max 0.7251984612490533 Avg 0.6676845759440885 Std 0.12566947158721545 -- Generation 860 -- Min 0.2016934843653276 Max 0.7251984612490533 Avg 0.6846915527828211 Std 0.10268508895698428 -- Generation 870 -- Min 0.08347338338032742 Max 0.7251984612490533 Avg 0.6831782402936607 Std 0.11073660637761946 -- Generation 880 -- Min 0.13650659278855948 Max 0.7251984612490533 Avg 0.6887507561847761 Std 0.09584453931828518 -- Generation 890 -- Min 0.3199278360397804 Max 0.7251984612490533 Avg 0.684510601995115 Std 0.09682833658174742 -- Generation 900 -- Min 0.2597514718271735 Max 0.7251984612490533 Avg 0.6920656407643518 Std 0.09011932145767398 -- Generation 910 -- Min 0.17704213883417239 Max 0.7251984612490533 Avg 0.674918060491757 Std 0.11469108875933255 -- Generation 920 -- Min 0.11162014225552268 Max 0.7251984612490533 Avg 0.6794078635683876 Std 0.09671645872256068 -- Generation 930 -- Min 0.20068138344385725 Max 0.7251984612490533 Avg 0.6962956510066084 Std 0.08242677564552539 -- Generation 940 -- Min 0.3110911535115443 Max 0.7251984612490533 Avg 0.690610492095767 Std 0.0851987226922556 -- Generation 950 -- Min 0.1687329152974073 Max 0.7251984612490533 Avg 0.6765407750279242 Std 0.10811177111818598 -- Generation 960 -- Min 0.07117065902763954 Max 0.7251984612490533 Avg 0.6815590159492502 Std 0.11011960783962882 -- Generation 970 -- Min 0.39776265098672303 Max 0.7251984612490533 Avg 0.7103848805820838 Std 0.04824616335837638 -- Generation 980 -- Min 0.1672213065848782 Max 0.7251984612490533 Avg 0.692720892106144 Std 0.08950049522123739 -- Generation 990 -- Min 0.3523131037133986 Max 0.7251984612490533 Avg 0.6814445532355099 Std 0.09180729496238961 -- Generation 1000 -- Min 0.17630550229195469 Max 0.7251984612490533 Avg 0.6852948882368313 Std 0.10034935366390665 -- End of (successful) evolution -- Fitness of the best solution is: 0.7252 Score components in the best solution: #####Begin##### Dock35 D6GridES D6HawkinsES D6HawkinsGB D6PbsaSA GASPNoSimplex GASPS GCSHRot GGSSVDWExt #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: BEDROC of the best solution for alpha equals to 160.9: 0.73 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 38.78 EF of the best solution in a fraction of screening data of 0.05: 11.87 EF of the best solution in a fraction of screening data of 0.1: 7.03 BEDROC of the best solution for alpha equals to 160.9: 0.73 BEDROC of the best solution for alpha equals to 32.2: 0.60 BEDROC of the best solution for alpha equals to 16.1: 0.63 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.73 Std BEDROC for alpha 160.9 in bootstrap: 0.02 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 38.63 Std EF for fraction of size 0.01 in bootstrap: 1.53 Mean EF for fraction of size 0.05 in bootstrap: 11.87 Std EF for fraction of size 0.05 in bootstrap: 0.41 Mean EF for fraction of size 0.1 in bootstrap: 7.05 Std EF for fraction of size 0.1 in bootstrap: 0.19 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.73 Std BEDROC for alpha 160.9 in bootstrap: 0.02 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.60 Std BEDROC for alpha 32.2 in bootstrap: 0.02 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.64 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: 0.59 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.59 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.02 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 Dock35. EF: 28.71 Mean EF for fraction of size 0.01 in bootstrap of best function: 28.65 Std EF for fraction of size 0.01 in bootstrap of best function: 1.49 Best individual scoring functions for fraction of screened data 0.05 is Dock35. EF: 10.97 Mean EF for fraction of size 0.05 in bootstrap of best function: 10.94 Std EF for fraction of size 0.05 in bootstrap of best function: 0.41 Best individual scoring functions for fraction of screened data 0.1 is Dock35. EF: 6.60 Mean EF for fraction of size 0.1 in bootstrap of best function: 6.60 Std EF for fraction of size 0.1 in bootstrap of best function: 0.20 Best individual scoring functions for Alpha=160.9 is GASPS. BEDROC is: 0.59 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.59 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=32.2 is Dock35. BEDROC is: 0.52 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.52 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.02 Best individual scoring functions for Alpha=16.1 is Dock35. BEDROC is: 0.57 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.57 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: 0.10 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 5.03 EF of all functions combination at a fraction of screening data of 0.05: 5.30 EF of all functions combination at a fraction of screening data of 0.1: 4.14 BEDROC of all functions combination for alpha equals to 160.9: 0.10 BEDROC of all functions combination for alpha equals to 32.2: 0.21 BEDROC of all functions combination for alpha equals to 16.1: 0.29 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 53.51 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: 674.64