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: D6Grid Ranking of score D6ContinuousVDW correlated with rankings of scores: D6GridVDW D6HawkinsVDW D6PbsaVDW Ranking of score D6ContinuousES correlated with rankings of scores: D6GridES D6HawkinsES Ranking of score D6GridVDW correlated with rankings of scores: D6HawkinsVDW D6PbsaVDW Ranking of score D6GridES correlated with rankings of scores: D6HawkinsES Ranking of score D6HawkinsVDW correlated with rankings of scores: D6PbsaVDW Ranking of score D6HawkinsSA correlated with rankings of scores: D6PbsaSA Ranking of score D6SASA correlated with rankings of scores: D6SASAComLigTot 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 OEChemgauss3 correlated with rankings of scores: OEChemgauss4 Ranking of score OECCG3Steric correlated with rankings of scores: OECCG4Steric Ranking of score OECCG3Clash correlated with rankings of scores: OECCG4Clash Ranking of score OECCG3ProDesolv correlated with rankings of scores: OECCG4ProDesolv 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 :23 Number of rankings not correlated :58 Uncorrelated rankings (thus used for consensus scoring) : Dock35 D6Contact D6Grid D6GridInt D6Hawkins D6HawkinsES D6HawkinsGB D6Pbsa D6PbsaVDW D6PbsaPB D6PbsaSA 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 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 0.09869776735076838 Max 0.5504046128587432 Avg 0.3448468603828978 Std 0.08365403108717169 -- Generation 20 -- Min 0.4047277776148236 Max 0.659357418433456 Avg 0.5638097023365897 Std 0.0425113391257527 -- Generation 30 -- Min 0.43286625741344126 Max 0.6822760542834783 Avg 0.6441264223686936 Std 0.038664739439459736 -- Generation 40 -- Min 0.4973512976851752 Max 0.7025965903288005 Avg 0.6779396320030052 Std 0.028248304034338804 -- Generation 50 -- Min 0.43099393161138894 Max 0.7191038175272978 Avg 0.6935458291087591 Std 0.05232560244137257 -- Generation 60 -- Min 0.2966606536898897 Max 0.7249999834401724 Avg 0.6909111396187759 Std 0.0654794799351186 -- Generation 70 -- Min 0.3424175821271957 Max 0.7250155740627636 Avg 0.7022016401291026 Std 0.056062125704397524 -- Generation 80 -- Min 0.4662872656303741 Max 0.7250228945704787 Avg 0.7013076708380553 Std 0.05873763378118301 -- Generation 90 -- Min 0.2997824139572614 Max 0.7250228945704787 Avg 0.6919139964790149 Std 0.0697841006880317 -- Generation 100 -- Min 0.34673846866668195 Max 0.7250228945704787 Avg 0.6950686621647371 Std 0.0679370902016608 -- Generation 110 -- Min 0.30407940320496146 Max 0.7250228945704787 Avg 0.6921503640010016 Std 0.08194616245734918 -- Generation 120 -- Min 0.46647057900944683 Max 0.7250228945704787 Avg 0.7035864923180122 Std 0.05376303950162249 -- Generation 130 -- Min 0.4888527049293843 Max 0.7250228945704787 Avg 0.7093271539074145 Std 0.04372059635611149 -- Generation 140 -- Min 0.45589097116617155 Max 0.7250228945704787 Avg 0.7113212078809826 Std 0.040374800771200696 -- Generation 150 -- Min 0.476493939474599 Max 0.7250228945704787 Avg 0.7053437983783304 Std 0.046194615520793535 -- Generation 160 -- Min 0.5024669595454511 Max 0.7250228945704787 Avg 0.7037630864263988 Std 0.050222154285603574 -- Generation 170 -- Min 0.30238659572380466 Max 0.7278534272082764 Avg 0.694070698619722 Std 0.07427740201389214 -- Generation 180 -- Min 0.3744314419312299 Max 0.7250228945704787 Avg 0.6934062713524811 Std 0.06601835781571408 -- Generation 190 -- Min 0.5255246609796335 Max 0.7250228945704787 Avg 0.7126791896267031 Std 0.03699349431211686 -- Generation 200 -- Min 0.5537525273055933 Max 0.7250228945704787 Avg 0.7096501230020239 Std 0.03729026484685503 -- Generation 210 -- Min 0.33013247321903366 Max 0.7250228945704787 Avg 0.7028919049130657 Std 0.058198854002727056 -- Generation 220 -- Min 0.4290244855505231 Max 0.7250228945704787 Avg 0.6982295567151244 Std 0.06000436227453648 -- Generation 230 -- Min 0.22244161289464243 Max 0.7250228945704787 Avg 0.6952680444926116 Std 0.08274847319537545 -- Generation 240 -- Min 0.41944632664077763 Max 0.7250228945704787 Avg 0.7044197725693152 Std 0.05658156717478187 -- Generation 250 -- Min 0.3733464895480515 Max 0.7250228945704787 Avg 0.692045241470401 Std 0.07987807344907084 -- Generation 260 -- Min 0.5396482142555052 Max 0.7250228945704787 Avg 0.7098491567054928 Std 0.03557926945210058 -- Generation 270 -- Min 0.3205607716134539 Max 0.7250228945704787 Avg 0.6869052162222009 Std 0.07274587470181836 -- Generation 280 -- Min 0.40004893905133254 Max 0.7250228945704787 Avg 0.7003328987678019 Std 0.06199142439558817 -- Generation 290 -- Min 0.2758693878540396 Max 0.7250228945704787 Avg 0.6998843391303886 Std 0.07116282963023103 -- Generation 300 -- Min 0.4143735915694541 Max 0.7250228945704787 Avg 0.7002893617678541 Std 0.058727129563230084 -- Generation 310 -- Min 0.37881992996066777 Max 0.7255670416378841 Avg 0.6899121565297038 Std 0.0817445183741612 -- Generation 320 -- Min 0.47464378765680887 Max 0.7255670416378841 Avg 0.7055600392533731 Std 0.05428284755658906 -- Generation 330 -- Min 0.4344636795300629 Max 0.7255670416378841 Avg 0.7012767059486145 Std 0.05896430041995816 -- Generation 340 -- Min 0.3012694285999287 Max 0.7255670416378841 Avg 0.6982077589851756 Std 0.0659488121514608 -- Generation 350 -- Min 0.32945673932625036 Max 0.7255670416378841 Avg 0.6991709476403706 Std 0.07241930910466278 -- Generation 360 -- Min 0.43173606625568556 Max 0.7255670416378841 Avg 0.7019016196097237 Std 0.05668895430489329 -- Generation 370 -- Min 0.2705608652707245 Max 0.7255670416378841 Avg 0.6914889448281986 Std 0.07343971850784166 -- Generation 380 -- Min 0.14114671199288015 Max 0.7255670416378841 Avg 0.6965309187131381 Std 0.0793667194738897 -- Generation 390 -- Min 0.5347136339689116 Max 0.7255670416378841 Avg 0.7018922893057118 Std 0.052744816020274775 -- Generation 400 -- Min 0.2745634496728572 Max 0.7255670416378841 Avg 0.6932571821590843 Std 0.08393959906327576 -- Generation 410 -- Min 0.3818516809168973 Max 0.7255670416378841 Avg 0.6981285410314628 Std 0.06747402654706365 -- Generation 420 -- Min 0.3724185894737864 Max 0.7278534272082764 Avg 0.6975471260892218 Std 0.06587146938103935 -- Generation 430 -- Min 0.48192317422130243 Max 0.7255670416378841 Avg 0.7030866523252172 Std 0.05348848589176249 -- Generation 440 -- Min 0.4253471092415598 Max 0.7255670416378841 Avg 0.6924466175815496 Std 0.07185585167994199 -- Generation 450 -- Min 0.4505554540672916 Max 0.7255670416378841 Avg 0.7117507871456816 Std 0.038154988817128276 -- Generation 460 -- Min 0.5443884280425538 Max 0.7255670416378841 Avg 0.7125801522448673 Std 0.0326131581908391 -- Generation 470 -- Min 0.42270463132546215 Max 0.7255670416378841 Avg 0.6970526275581479 Std 0.0675376353950457 -- Generation 480 -- Min 0.36794661774155446 Max 0.7255670416378841 Avg 0.701752900891783 Std 0.06709026187131112 -- Generation 490 -- Min 0.27422630109098456 Max 0.7263658882126901 Avg 0.6929558317194211 Std 0.08339731533606803 -- Generation 500 -- Min 0.36426684619429467 Max 0.7263658882126901 Avg 0.6865643036993876 Std 0.07572265445810009 -- Generation 510 -- Min 0.32609669760251325 Max 0.7263658882126901 Avg 0.6903200988293239 Std 0.07665069442502917 -- Generation 520 -- Min 0.3786674952109637 Max 0.7263658882126901 Avg 0.6962540623957651 Std 0.06980095106643425 -- Generation 530 -- Min 0.27822285703471833 Max 0.7263658882126901 Avg 0.6972415187499719 Std 0.07559259314655464 -- Generation 540 -- Min 0.40260532979970715 Max 0.7263658882126901 Avg 0.6941293439892162 Std 0.07271635442668534 -- Generation 550 -- Min 0.4463469350347485 Max 0.7263658882126901 Avg 0.7002653474680034 Std 0.06541974591708402 -- Generation 560 -- Min 0.33897822686875767 Max 0.7263658882126901 Avg 0.698530234278804 Std 0.06918803786960079 -- Generation 570 -- Min 0.13986638663041956 Max 0.7263658882126901 Avg 0.6807776817116263 Std 0.09753721150081462 -- Generation 580 -- Min 0.3311178717570663 Max 0.7263658882126901 Avg 0.6954296146560359 Std 0.07367846010110146 -- Generation 590 -- Min 0.3816685371245315 Max 0.7263658882126901 Avg 0.7042171827776886 Std 0.061490532997576314 -- Generation 600 -- Min 0.24218674727296088 Max 0.7263658882126901 Avg 0.6992212508764614 Std 0.0720057940327437 -- Generation 610 -- Min 0.39557417605565703 Max 0.7263658882126901 Avg 0.6984950389742476 Std 0.06710597038406883 -- Generation 620 -- Min 0.3642111118262603 Max 0.7263658882126901 Avg 0.7022226850204275 Std 0.05799464721235728 -- Generation 630 -- Min 0.2744750361812088 Max 0.7263658882126901 Avg 0.6921469810264688 Std 0.08106990763502313 -- Generation 640 -- Min 0.5151092229146679 Max 0.7263658882126901 Avg 0.7117648764840997 Std 0.042481338785527845 -- Generation 650 -- Min 0.41337988325918196 Max 0.7263658882126901 Avg 0.6982170326260908 Std 0.06728018423414754 -- Generation 660 -- Min 0.35948273822336624 Max 0.7263658882126901 Avg 0.6931551447030705 Std 0.07494895668774998 -- Generation 670 -- Min 0.372904165064051 Max 0.7263658882126901 Avg 0.6995779716352075 Std 0.06986846316971862 -- Generation 680 -- Min 0.27977567448301105 Max 0.7263658882126901 Avg 0.690237216317315 Std 0.08545001298708461 -- Generation 690 -- Min 0.305969297909741 Max 0.7263658882126901 Avg 0.6910532970417228 Std 0.0870004934039972 -- Generation 700 -- Min 0.18410648105159544 Max 0.7263658882126901 Avg 0.6868054347401098 Std 0.08449086478417152 -- Generation 710 -- Min 0.44561040715279965 Max 0.7263658882126901 Avg 0.7016532877936972 Std 0.05881106510947166 -- Generation 720 -- Min 0.3933889251607287 Max 0.7263658882126901 Avg 0.7008944126539106 Std 0.06833396002239338 -- Generation 730 -- Min 0.25203354481582607 Max 0.7263658882126901 Avg 0.7016169125920265 Std 0.07010866685736389 -- Generation 740 -- Min 0.2694502333988517 Max 0.7263658882126901 Avg 0.6923220714546764 Std 0.08220014806826548 -- Generation 750 -- Min 0.3435921601929475 Max 0.7263658882126901 Avg 0.6993093488301352 Std 0.06095455058267273 -- Generation 760 -- Min 0.42703818444902625 Max 0.7263658882126901 Avg 0.708744686403144 Std 0.05099600692927883 -- Generation 770 -- Min 0.3860916776910979 Max 0.7263658882126901 Avg 0.7032178528375239 Std 0.06366689856179072 -- Generation 780 -- Min 0.4391432302879 Max 0.7263658882126901 Avg 0.7065464579953514 Std 0.05637319346635041 -- Generation 790 -- Min 0.22217530761989943 Max 0.7263658882126901 Avg 0.6855435251552852 Std 0.10190959798371059 -- Generation 800 -- Min 0.31162502461087693 Max 0.7263658882126901 Avg 0.6926891644510371 Std 0.08037346294372415 -- Generation 810 -- Min 0.45039750700090464 Max 0.7263658882126901 Avg 0.7099145409109915 Std 0.05389526575633191 -- Generation 820 -- Min 0.3670903600592482 Max 0.7263658882126901 Avg 0.6978541818960429 Std 0.06536052932519379 -- Generation 830 -- Min 0.38369824283504195 Max 0.7263658882126901 Avg 0.6944603373581509 Std 0.06736508238665442 -- Generation 840 -- Min 0.4956935528079207 Max 0.7263658882126901 Avg 0.6980747030703505 Std 0.05496928655043655 -- Generation 850 -- Min 0.41023634336495174 Max 0.7263658882126901 Avg 0.687130960057284 Std 0.08059476410104938 -- Generation 860 -- Min 0.37785613712059496 Max 0.7263658882126901 Avg 0.7043986805951767 Std 0.05729835463310934 -- Generation 870 -- Min 0.43909182659523405 Max 0.7263658882126901 Avg 0.7104139206677732 Std 0.049729574246525424 -- Generation 880 -- Min 0.3256187226528897 Max 0.7263658882126901 Avg 0.6958354687709506 Std 0.07483620497714638 -- Generation 890 -- Min 0.487461007967064 Max 0.7263658882126901 Avg 0.7113830605720161 Std 0.044533558878183985 -- Generation 900 -- Min 0.2800135854132729 Max 0.7263658882126901 Avg 0.6859818053637866 Std 0.0904130281405022 -- Generation 910 -- Min 0.28328719776219624 Max 0.7263658882126901 Avg 0.6917682930790164 Std 0.08029854367097372 -- Generation 920 -- Min 0.3206433547786451 Max 0.7263658882126901 Avg 0.6934472122149095 Std 0.07891875669215005 -- Generation 930 -- Min 0.36570305288773647 Max 0.7263658882126901 Avg 0.6883104095815359 Std 0.08019444714807608 -- Generation 940 -- Min 0.42882358728197706 Max 0.7263658882126901 Avg 0.7014758964555979 Std 0.05936014830004709 -- Generation 950 -- Min 0.1917403508461683 Max 0.7263658882126901 Avg 0.7064018471861309 Std 0.07432216192114319 -- Generation 960 -- Min 0.4199744595062176 Max 0.7263658882126901 Avg 0.697039970788602 Std 0.06607994065101604 -- Generation 970 -- Min 0.2210068899545126 Max 0.7263658882126901 Avg 0.7046421777096622 Std 0.07075334984650267 -- Generation 980 -- Min 0.3120083888431311 Max 0.7263658882126901 Avg 0.6953121532931513 Std 0.0827804326690427 -- Generation 990 -- Min 0.3261703659784022 Max 0.7263658882126901 Avg 0.708853218652969 Std 0.05796647976516398 -- Generation 1000 -- Min 0.3824365559964439 Max 0.7263658882126901 Avg 0.6957939320353147 Std 0.05582049357674548 -- End of (successful) evolution -- Fitness of the best solution is: 0.7264 Score components in the best solution: #####Begin##### Dock35 D6SASAPhilic D6SASAPercOtherExpo D6SASAComOther D6SASAOther GASPS GPLPSHB GPLPSCHO OECSHB OECCG3Don OECCG4ProDesolv OECCG4HB OEPLP OEPLPNonPolar OEPLPHB #####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: 38.93 EF of the best solution in a fraction of screening data of 0.05: 9.69 EF of the best solution in a fraction of screening data of 0.1: 5.35 BEDROC of the best solution for alpha equals to 160.9: 0.73 BEDROC of the best solution for alpha equals to 32.2: 0.54 BEDROC of the best solution for alpha equals to 16.1: 0.53 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Bootstrap cross-validation of the best solution: Mean BEDROC for alpha 160.9 in bootstrap: 0.72 Std BEDROC for alpha 160.9 in bootstrap: 0.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional bootstrap cross-validation of the best solution: Mean EF for fraction of size 0.01 in bootstrap: 39.17 Std EF for fraction of size 0.01 in bootstrap: 3.55 Mean EF for fraction of size 0.05 in bootstrap: 9.74 Std EF for fraction of size 0.05 in bootstrap: 0.99 Mean EF for fraction of size 0.1 in bootstrap: 5.34 Std EF for fraction of size 0.1 in bootstrap: 0.50 Mean BEDROC for fraction of size 160.9 in bootstrap: 0.72 Std BEDROC for alpha 160.9 in bootstrap: 0.05 Mean BEDROC for fraction of size 32.2 in bootstrap: 0.54 Std BEDROC for alpha 32.2 in bootstrap: 0.05 Mean BEDROC for fraction of size 16.1 in bootstrap: 0.53 Std BEDROC for alpha 16.1 in bootstrap: 0.05 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Best performing scoring function or component. Performance anlyses include bootstrap cross-validation results: Best individual scoring functions for Alpha=160.9 is Dock35. BEDROC is: 0.45 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.45 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.06 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% 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: 22.96 Mean EF for fraction of size 0.01 in bootstrap of best function: 22.96 Std EF for fraction of size 0.01 in bootstrap of best function: 3.38 Best individual scoring functions for fraction of screened data 0.05 is Dock35. EF: 8.08 Mean EF for fraction of size 0.05 in bootstrap of best function: 8.15 Std EF for fraction of size 0.05 in bootstrap of best function: 0.97 Best individual scoring functions for fraction of screened data 0.1 is OEPLP. EF: 4.95 Mean EF for fraction of size 0.1 in bootstrap of best function: 4.89 Std EF for fraction of size 0.1 in bootstrap of best function: 0.51 Best individual scoring functions for Alpha=160.9 is Dock35. BEDROC is: 0.45 Mean BEDROC for Alpha=160.9 in bootstrap of best function: 0.45 Std BEDROC for Alpha=160.9 in bootstrap of best function: 0.06 Best individual scoring functions for Alpha=32.2 is Dock35. BEDROC is: 0.40 Mean BEDROC for Alpha=32.2 in bootstrap of best function: 0.40 Std BEDROC for Alpha=32.2 in bootstrap of best function: 0.05 Best individual scoring functions for Alpha=16.1 is Dock35. BEDROC is: 0.43 Mean BEDROC for Alpha=16.1 in bootstrap of best function: 0.43 Std BEDROC for Alpha=16.1 in bootstrap of best function: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Enrichment metrics for the combination of all scoring components: BEDROC of all functions combination for alpha equals to 160.9: 0.04 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Additional enrichment metrics for the combination of all scoring components: EF of all functions combination at a fraction of screening data of 0.01: 2.00 EF of all functions combination at a fraction of screening data of 0.05: 2.42 EF of all functions combination at a fraction of screening data of 0.1: 2.63 BEDROC of all functions combination for alpha equals to 160.9: 0.04 BEDROC of all functions combination for alpha equals to 32.2: 0.10 BEDROC of all functions combination for alpha equals to 16.1: 0.18 %%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%% Theoretical maximum values of the enrichment metrics: Maximum EF at a fraction of screening data of 0.01: 52.91 Maximum EF at a fraction of screening data of 0.05: 19.79 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: 83.15