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 D6Pbsa D6PbsaVDW Ranking of score D6ContinuousVDW correlated with rankings of scores: D6Grid D6GridVDW 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 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 D6SASAComPhobic Ranking of score D6SASAComLigTot correlated with rankings of scores: D6SASAPercPhobicExpo 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 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 :22 Number of rankings not correlated :59 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6GridES D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6PbsaVDW D6PbsaPB D6PbsaSA D6SASALigTot D6SASAComPhobic D6SASAPhobic D6SASAPercPhilicExpo D6SASAComPhilic D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPNoSimplex GASPS GCSNoSimplex GCSDG GCSSLipo 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 17.250861079219288 Max 28.751435132032146 Avg 22.67529850746269 Std 2.7012751544368916 -- Generation 20 -- Min 19.16762342135476 Max 31.62657864523536 Avg 28.885608495981618 Std 2.8624007514285283 -- Generation 30 -- Min 20.126004592422504 Max 31.62657864523536 Avg 30.840706084959848 Std 2.079400048699486 -- Generation 40 -- Min 17.250861079219288 Max 31.62657864523536 Avg 30.21775832376582 Std 2.9460051065071013 -- Generation 50 -- Min 21.08438576349024 Max 32.5849598163031 Avg 30.438185993111396 Std 2.525184350098167 -- Generation 60 -- Min 22.042766934557978 Max 32.5849598163031 Avg 31.54032433983928 Std 2.55402738235086 -- Generation 70 -- Min 19.16762342135476 Max 32.5849598163031 Avg 31.6169948335247 Std 2.376688691279396 -- Generation 80 -- Min 18.209242250287023 Max 32.5849598163031 Avg 31.29114523536167 Std 3.170996404918211 -- Generation 90 -- Min 23.001148105625717 Max 32.5849598163031 Avg 31.109052812858803 Std 2.863683994006704 -- Generation 100 -- Min 23.001148105625717 Max 32.5849598163031 Avg 31.66491389207809 Std 2.180901593049595 -- Generation 110 -- Min 23.001148105625717 Max 32.5849598163031 Avg 31.54032433983928 Std 2.308465520648594 -- Generation 120 -- Min 22.042766934557978 Max 32.5849598163031 Avg 31.05154994259473 Std 2.6593998217156463 -- Generation 130 -- Min 22.042766934557978 Max 32.5849598163031 Avg 31.21447474167624 Std 2.4742387689375676 -- Generation 140 -- Min 20.126004592422504 Max 32.5849598163031 Avg 31.013214695752023 Std 3.159810481095336 -- Generation 150 -- Min 21.08438576349024 Max 32.5849598163031 Avg 31.358231917336408 Std 2.488397539099544 -- Generation 160 -- Min 20.126004592422504 Max 32.5849598163031 Avg 31.214474741676256 Std 2.768560671852655 -- Generation 170 -- Min 22.042766934557978 Max 32.5849598163031 Avg 31.080301377726773 Std 2.863154726133831 -- Generation 180 -- Min 21.08438576349024 Max 32.5849598163031 Avg 31.17613949483354 Std 2.844487586081586 -- Generation 190 -- Min 18.209242250287023 Max 32.5849598163031 Avg 30.52444029850747 Std 3.453830759733432 -- Generation 200 -- Min 19.16762342135476 Max 32.5849598163031 Avg 30.994047072330662 Std 2.7350660602241486 -- Generation 210 -- Min 18.209242250287023 Max 32.5849598163031 Avg 31.732000574052826 Std 2.2634642252430344 -- Generation 220 -- Min 23.959529276693456 Max 32.5849598163031 Avg 31.616994833524696 Std 1.9664104010314316 -- Generation 230 -- Min 18.209242250287023 Max 32.5849598163031 Avg 31.262393800229624 Std 2.896721952745919 -- Generation 240 -- Min 18.209242250287023 Max 32.5849598163031 Avg 30.96529563719863 Std 3.504832831922917 -- Generation 250 -- Min 18.209242250287023 Max 32.5849598163031 Avg 30.946128013777276 Std 3.135810889750845 -- Generation 260 -- Min 20.126004592422504 Max 32.5849598163031 Avg 31.27197761194031 Std 2.7698873893143228 -- Generation 270 -- Min 19.16762342135476 Max 32.5849598163031 Avg 30.9365442020666 Std 3.0550570202161724 -- Generation 280 -- Min 20.126004592422504 Max 32.5849598163031 Avg 31.377399540757757 Std 2.5197224386649943 -- Generation 290 -- Min 20.126004592422504 Max 32.5849598163031 Avg 31.329480482204374 Std 2.8517114474620455 -- Generation 300 -- Min 21.08438576349024 Max 32.5849598163031 Avg 31.061133754305416 Std 2.7911607329382084 -- Generation 310 -- Min 20.126004592422504 Max 32.5849598163031 Avg 31.23364236509761 Std 2.9166768629659616 -- Generation 320 -- Min 18.209242250287023 Max 32.5849598163031 Avg 31.454070034443184 Std 2.765656258561635 -- Generation 330 -- Min 23.959529276693456 Max 32.5849598163031 Avg 31.77991963260622 Std 2.0181605172998265 -- Generation 340 -- Min 23.959529276693456 Max 32.5849598163031 Avg 31.281561423650988 Std 2.3612769479595763 -- Generation 350 -- Min 22.042766934557978 Max 32.5849598163031 Avg 31.569075774971317 Std 2.2263341062878226 -- Generation 360 -- Min 21.08438576349024 Max 32.5849598163031 Avg 31.358231917336408 Std 2.579024921772806 -- Generation 370 -- Min 22.042766934557978 Max 32.5849598163031 Avg 31.109052812858792 Std 2.636576101616119 -- Generation 380 -- Min 23.959529276693456 Max 32.5849598163031 Avg 31.789503444316892 Std 1.931346133733881 -- Generation 390 -- Min 14.375717566016073 Max 33.54334098737083 Avg 31.444486222732486 Std 3.268894737302762 -- Generation 400 -- Min 23.959529276693456 Max 33.54334098737083 Avg 32.278277841561405 Std 2.49134867573849 -- Generation 410 -- Min 20.126004592422504 Max 33.54334098737083 Avg 32.47953788748563 Std 2.531632389514139 -- Generation 420 -- Min 20.126004592422504 Max 33.54334098737083 Avg 32.27827784156141 Std 2.723826522240084 -- Generation 430 -- Min 19.16762342135476 Max 33.54334098737083 Avg 32.153688289322595 Std 2.96750159597068 -- Generation 440 -- Min 24.917910447761194 Max 33.54334098737083 Avg 32.59454362801376 Std 2.101872152801144 -- Generation 450 -- Min 18.209242250287023 Max 33.54334098737083 Avg 32.00993111366244 Std 3.0757914479514388 -- Generation 460 -- Min 24.917910447761194 Max 33.54334098737083 Avg 32.41245120551089 Std 2.437304828714955 -- Generation 470 -- Min 23.001148105625717 Max 33.54334098737083 Avg 32.316613088404125 Std 2.4020022599555078 -- Generation 480 -- Min 18.209242250287023 Max 33.54334098737083 Avg 31.962012055109053 Std 3.046913659097929 -- Generation 490 -- Min 20.126004592422504 Max 33.54334098737083 Avg 32.23035878300802 Std 2.825697129729784 -- Generation 500 -- Min 19.16762342135476 Max 34.501722158438575 Avg 32.220774971297345 Std 3.2635095319915974 -- Generation 510 -- Min 22.042766934557978 Max 34.501722158438575 Avg 33.54334098737079 Std 2.073295472234847 -- Generation 520 -- Min 19.16762342135476 Max 36.418484500574046 Avg 34.22379161882888 Std 3.6375458033944996 -- Generation 530 -- Min 21.08438576349024 Max 36.418484500574046 Avg 34.74131745120547 Std 3.4538307597335476 -- Generation 540 -- Min 18.209242250287023 Max 36.418484500574046 Avg 35.12466991963257 Std 3.4617996165325593 -- Generation 550 -- Min 20.126004592422504 Max 36.418484500574046 Avg 34.702982204362755 Std 3.712524229311743 -- Generation 560 -- Min 23.001148105625717 Max 36.418484500574046 Avg 35.067167049368486 Std 3.358698739023137 -- Generation 570 -- Min 22.042766934557978 Max 36.418484500574046 Avg 34.760485074626814 Std 3.7385588379871466 -- Generation 580 -- Min 23.001148105625717 Max 36.418484500574046 Avg 34.89465843857629 Std 3.484858967078779 -- Generation 590 -- Min 17.250861079219288 Max 36.418484500574046 Avg 34.57839265212394 Std 3.985483151399581 -- Generation 600 -- Min 21.08438576349024 Max 36.418484500574046 Avg 34.693398392652085 Std 3.476691992799132 -- Generation 610 -- Min 19.16762342135476 Max 36.418484500574046 Avg 34.45380309988514 Std 3.98708452671986 -- Generation 620 -- Min 18.209242250287023 Max 36.418484500574046 Avg 34.80840413318019 Std 3.6616683166982713 -- Generation 630 -- Min 24.917910447761194 Max 36.418484500574046 Avg 34.952161308840374 Std 3.0801333121051324 -- Generation 640 -- Min 19.16762342135476 Max 36.418484500574046 Avg 34.41546785304243 Std 4.0322570902417905 -- Generation 650 -- Min 23.001148105625717 Max 36.418484500574046 Avg 35.11508610792188 Std 2.9710434607101974 -- Generation 660 -- Min 19.16762342135476 Max 36.418484500574046 Avg 34.281294489092936 Std 4.12183018131509 -- Generation 670 -- Min 21.08438576349024 Max 36.418484500574046 Avg 34.86590700344427 Std 3.1048591835119765 -- Generation 680 -- Min 18.209242250287023 Max 36.418484500574046 Avg 34.587976463834636 Std 3.94707630211296 -- Generation 690 -- Min 19.16762342135476 Max 36.418484500574046 Avg 34.67423076923071 Std 3.7813693943460702 -- Generation 700 -- Min 21.08438576349024 Max 36.418484500574046 Avg 35.402600459242194 Std 2.7902556365893285 -- Generation 710 -- Min 23.001148105625717 Max 36.418484500574046 Avg 34.99049655568307 Std 3.3543204075498525 -- Generation 720 -- Min 22.042766934557978 Max 36.418484500574046 Avg 35.00008036739375 Std 3.1480450955063337 -- Generation 730 -- Min 22.042766934557978 Max 36.418484500574046 Avg 34.789236509758844 Std 3.2879598386849747 -- Generation 740 -- Min 18.209242250287023 Max 36.418484500574046 Avg 34.06086681974736 Std 4.215613642770002 -- Generation 750 -- Min 23.001148105625717 Max 36.418484500574046 Avg 34.6838145809414 Std 3.2632702960073168 -- Generation 760 -- Min 16.29247990815155 Max 36.418484500574046 Avg 34.01294776119397 Std 4.603213611348553 -- Generation 770 -- Min 20.126004592422504 Max 36.418484500574046 Avg 34.8946584385763 Std 3.366892764502419 -- Generation 780 -- Min 19.16762342135476 Max 36.418484500574046 Avg 34.2621268656716 Std 4.331575437028312 -- Generation 790 -- Min 23.959529276693456 Max 36.418484500574046 Avg 34.84673938002291 Std 3.2712120020423265 -- Generation 800 -- Min 20.126004592422504 Max 36.418484500574046 Avg 34.08003444316873 Std 4.1295442497090145 -- Generation 810 -- Min 18.209242250287023 Max 36.418484500574046 Avg 34.69339839265208 Std 3.5602280366559422 -- Generation 820 -- Min 19.16762342135476 Max 36.418484500574046 Avg 34.501722158438525 Std 3.751177850483521 -- Generation 830 -- Min 22.042766934557978 Max 36.418484500574046 Avg 35.04799942594713 Std 3.1619462590526064 -- Generation 840 -- Min 19.16762342135476 Max 36.418484500574046 Avg 34.71256601607343 Std 3.745247673206085 -- Generation 850 -- Min 22.042766934557978 Max 36.418484500574046 Avg 34.49213834672786 Std 3.7865032434340367 -- Generation 860 -- Min 16.29247990815155 Max 36.418484500574046 Avg 34.616727898966666 Std 3.926509997415979 -- Generation 870 -- Min 17.250861079219288 Max 36.418484500574046 Avg 33.69668197474163 Std 4.52112190857403 -- Generation 880 -- Min 19.16762342135476 Max 36.418484500574046 Avg 34.72214982778411 Std 3.821177622677466 -- Generation 890 -- Min 20.126004592422504 Max 36.418484500574046 Avg 34.559225028702585 Std 3.706395914768016 -- Generation 900 -- Min 23.001148105625717 Max 36.418484500574046 Avg 33.926693455797896 Std 4.013775403191399 -- Generation 910 -- Min 21.08438576349024 Max 36.418484500574046 Avg 34.42505166475312 Std 3.653632605434059 -- Generation 920 -- Min 23.001148105625717 Max 36.418484500574046 Avg 34.61672789896666 Std 3.3179372068099284 -- Generation 930 -- Min 23.001148105625717 Max 36.418484500574046 Avg 34.674230769230725 Std 3.576649768602263 -- Generation 940 -- Min 22.042766934557978 Max 36.418484500574046 Avg 35.18217278989662 Std 3.2593274121619475 -- Generation 950 -- Min 22.042766934557978 Max 36.418484500574046 Avg 34.990496555683066 Std 3.1684464169921465 -- Generation 960 -- Min 22.042766934557978 Max 36.418484500574046 Avg 34.46338691159582 Std 3.515887649280172 -- Generation 970 -- Min 20.126004592422504 Max 36.418484500574046 Avg 34.67423076923072 Std 3.5945810316239797 -- Generation 980 -- Min 21.08438576349024 Max 36.418484500574046 Avg 35.05758323765782 Std 3.1149009893308097 -- Generation 990 -- Min 24.917910447761194 Max 36.418484500574046 Avg 34.760485074626814 Std 3.102121596868947 -- Generation 1000 -- Min 21.08438576349024 Max 36.418484500574046 Avg 34.65506314580938 Std 3.4706633177253154 -- End of (successful) evolution -- Fitness of the best solution is: 36.4185 Score components in the best solution: #####Begin##### Dock35 D6GridInt D6HawkinsES D6PbsaPB D6PbsaSA D6SASAPhobic D6SASAPhilic GASPS GCSSLipo GCSHRot GGSNoSimplex GGSSVDWExt GPLPSCHO OECCG3Steric OECCG4ProDesolv OECCG4LigDesolvHB OEPLPNonPolar OEPLPHB OEShapegauss #####End##### %%%%%%%%%%%%%%%%%%%% Performance of the best solution: EF of the best solution in a fraction of screening data of 0.01: 36.42 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the best solution: EF of the best solution in a fraction of screening data of 0.01: 36.42 EF of the best solution in a fraction of screening data of 0.05: 9.80 EF of the best solution in a fraction of screening data of 0.1: 5.58 BEDROC of the best solution for alpha equals to 160.9: 0.52 BEDROC of the best solution for alpha equals to 32.2: 0.49 BEDROC of the best solution for alpha equals to 16.1: 0.52 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 35.25 Std EF for fraction of size 0.01 in bootstrap: 4.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 35.25 Std EF for fraction of size 0.01 in bootstrap: 4.05 Mean EF for fraction of size 0.05 in bootstrap: 9.92 Std EF for fraction of size 0.05 in bootstrap: 0.95 Mean EF for fraction of size 0.1 in bootstrap: 5.57 Std EF for fraction of size 0.1 in bootstrap: 0.50 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.52 Std BEDROC for alpha 160.9 in bootstrap: 0.05 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.49 Std BEDROC for alpha 32.2 in bootstrap: 0.04 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.52 Std BEDROC for alpha 16.1 in bootstrap: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 GPLPSCHO. EF is: 17.25 Mean EF for fraction of size 0.01 in bootstrap of best function: 17.22 Std EF for fraction of size 0.01 in bootstrap of best function: 3.37 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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 GPLPSCHO. EF: 17.25 Mean EF for fraction of size 0.01 in bootstrap of best function: 17.22 Std EF for fraction of size 0.01 in bootstrap of best function: 3.37 Best individual scoring functions for fraction of screened data 0.05 is Dock35. EF: 7.69 Mean EF for fraction of size 0.05 in bootstrap of best function: 7.63 Std EF for fraction of size 0.05 in bootstrap of best function: 0.94 Best individual scoring functions for fraction of screened data 0.1 is GASPNoSimplex. EF: 5.19 Mean EF for fraction of size 0.1 in bootstrap of best function: 5.22 Std EF for fraction of size 0.1 in bootstrap of best function: 0.48 Best individual scoring functions for Alpha=160.9 is GPLPSCHO. BEDROC is: 0.31 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.31 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.06 Best individual scoring functions for Alpha=32.2 is GASPNoSimplex. BEDROC is: 0.32 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.32 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: 0.40 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.40 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: 14.38 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 14.38 EF of all functions combination at a fraction of screening data of 0.05: 6.54 EF of all functions combination at a fraction of screening data of 0.1: 4.71 BEDROC of all functions combination for alpha equals to 160.9: 0.23 BEDROC of all functions combination for alpha equals to 32.2: 0.29 BEDROC of all functions combination for alpha equals to 16.1: 0.36 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 64.21 Maximum EF at a fraction of screening data of 0.05: 19.80 Maximum EF at a fraction of screening data of 0.1: 9.90 Maximum BEDROC for any value of alpha equals to 1.00 %%%%%%%%%%%%%%%%%%%% Program finished Total execution time: 145.00