diff --git a/plots/detail/docking/cross_moleculeset/2024-03-31_all_vs_cdd.png b/plots/detail/docking/cross_moleculeset/2024-03-31_all_vs_cdd.png new file mode 100644 index 0000000..f2b57f3 Binary files /dev/null and b/plots/detail/docking/cross_moleculeset/2024-03-31_all_vs_cdd.png differ diff --git a/plots/detail/docking/per_moleculeset/2023-04-12_cyclic_amines_statistics.csv b/plots/detail/docking/per_moleculeset/2023-04-12_cyclic_amines_statistics.csv index a47004c..e384ffc 100644 --- a/plots/detail/docking/per_moleculeset/2023-04-12_cyclic_amines_statistics.csv +++ b/plots/detail/docking/per_moleculeset/2023-04-12_cyclic_amines_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,0.8547654445300724,1.0169361081319186,0.18914753808190943,0.15829059829059827,0.08923076923076924 -95CI_LOW,0.6406336060429922,0.815803268830364,-0.18477190531049592,-0.22836638055190983,-0.20615384615384605 -95CI_HIGH,1.064364210452794,1.2391808636575061,0.6339626582299982,0.6050231912617525,0.4067573583972298 +95CI_LOW,0.6416120575039226,0.8178579876836589,-0.17884599324106198,-0.22731285226641218,-0.2062268743914302 +95CI_HIGH,1.0586558331310085,1.2323080981662131,0.6399881167147381,0.6052554955573444,0.40975568043971944 diff --git a/plots/detail/docking/per_moleculeset/2023-06-29_mac1_hinge_replacements_statistics.csv b/plots/detail/docking/per_moleculeset/2023-06-29_mac1_hinge_replacements_statistics.csv index 850fa76..f881f84 100644 --- a/plots/detail/docking/per_moleculeset/2023-06-29_mac1_hinge_replacements_statistics.csv +++ b/plots/detail/docking/per_moleculeset/2023-06-29_mac1_hinge_replacements_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,2.343075181052499,2.7983328882783156,0.08284298456763413,0.4928053803045812,0.41403933560541256 -95CI_LOW,1.0141349126065315,1.5070733194448351,,, -95CI_HIGH,3.397120494395036,4.175560631269252,,, +95CI_LOW,1.0388393900407915,1.4900442231657571,,, +95CI_HIGH,3.3956866961613046,4.176389705177598,,, diff --git a/plots/detail/docking/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv b/plots/detail/docking/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv index 8886a9b..df427a4 100644 --- a/plots/detail/docking/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv +++ b/plots/detail/docking/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,1.8088988941269328,2.1299753066764984,-0.293257150304484,-0.09090909090909091,-0.1272727272727273 -95CI_LOW,1.1307263795598184,1.4873669351758374,-0.8856066125667603,-0.7029449423815621,-0.6014842300556587 -95CI_HIGH,2.449040852567518,2.8587858798455468,0.24333279507020322,0.6052609427609426,0.42545454545454536 +95CI_LOW,1.1302560410676832,1.50000010536544,-0.871921308361727,-0.7056508216702388,-0.6014842300556587 +95CI_HIGH,2.4340590402078286,2.8574628152070445,0.2505101589071511,0.5971430954002419,0.41892393320964744 diff --git a/plots/detail/docking/per_moleculeset/2023-07-31-MAC1-FEP-retro-docking-stereo-test_statistics.csv b/plots/detail/docking/per_moleculeset/2023-07-31-MAC1-FEP-retro-docking-stereo-test_statistics.csv index a54d31c..111e083 100644 --- a/plots/detail/docking/per_moleculeset/2023-07-31-MAC1-FEP-retro-docking-stereo-test_statistics.csv +++ b/plots/detail/docking/per_moleculeset/2023-07-31-MAC1-FEP-retro-docking-stereo-test_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,0.8255023176944225,1.1045475654378525,0.2554112988477144,0.30754829033049175,0.2635231383473649 -95CI_LOW,0.4387936653847908,0.7465109628058499,,, -95CI_HIGH,1.1692400737305089,1.53751191020257,,, +95CI_LOW,0.4528226724061044,0.7529969676711474,,, +95CI_HIGH,1.1607239171960662,1.5356284222800862,,, diff --git a/plots/detail/docking/per_moleculeset/2023-08-3_big_szybki_enumerated_docking_statistics.csv b/plots/detail/docking/per_moleculeset/2023-08-3_big_szybki_enumerated_docking_statistics.csv index 4826592..5711a73 100644 --- a/plots/detail/docking/per_moleculeset/2023-08-3_big_szybki_enumerated_docking_statistics.csv +++ b/plots/detail/docking/per_moleculeset/2023-08-3_big_szybki_enumerated_docking_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,1.7697070040596308,2.125814828523575,-0.01539423863631205,0.00027475987349947036,0.004972665792744201 -95CI_LOW,1.4690099554506268,1.8229542714595555,-0.24343052988801897,-0.24603875133643208,-0.15899522197923135 -95CI_HIGH,2.055712999431858,2.441099492723313,0.20956007612109664,0.24480130128267966,0.16944443780981214 +95CI_LOW,1.4739102492347258,1.8292819733020251,-0.250124329409815,-0.2508208210920732,-0.16381675033583032 +95CI_HIGH,2.0448913233677515,2.442501977819049,0.20990936619982167,0.24372063658389023,0.1707912747195608 diff --git a/plots/detail/docking/per_moleculeset/2023-11-08_docking_e2e_test_full_cdd_sars2_mpro_statistics.csv b/plots/detail/docking/per_moleculeset/2023-11-08_docking_e2e_test_full_cdd_sars2_mpro_statistics.csv index ed3afee..9584dd3 100644 --- a/plots/detail/docking/per_moleculeset/2023-11-08_docking_e2e_test_full_cdd_sars2_mpro_statistics.csv +++ b/plots/detail/docking/per_moleculeset/2023-11-08_docking_e2e_test_full_cdd_sars2_mpro_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,2.0380386512077595,2.4095167795268773,0.06077999635062295,0.1388265087591749,0.0958793382837369 -95CI_LOW,1.8978583427818227,2.2789497376986025,-0.04628475424543846,0.026771735188624357,0.021045447494369568 -95CI_HIGH,2.178740160766897,2.5403736308382188,0.16508444460621896,0.24734174820844898,0.17095189021342755 +95CI_LOW,1.8968990660114766,2.282351598448176,-0.046401396120744315,0.028365757451662837,0.020928996977003123 +95CI_HIGH,2.1776503287050986,2.5406429042571017,0.16643108868446033,0.24823907455780556,0.17005923463849265 diff --git a/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_statistics.csv b/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_statistics.csv index b4c5beb..b28dce1 100644 --- a/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_statistics.csv +++ b/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,1.6973917529512075,1.9296800113851365,0.16888118803982463,0.15753315631039488,0.11161160477667921 -95CI_LOW,1.525162603364184,1.773094770795475,-0.009501953424961351,-0.036219163280763134,-0.030652101010923 -95CI_HIGH,1.8724945984751444,2.093371313761061,0.37048694763718115,0.35633873685090345,0.25763193512953425 +95CI_LOW,1.527927391013788,1.772976459729203,-0.005684820344658781,-0.03872194013407765,-0.028628046239755484 +95CI_HIGH,1.8716861352879213,2.0937230314601196,0.3733235627583038,0.3618095464511393,0.25623119705320785 diff --git a/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv b/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv index 720ba32..c45e1c0 100644 --- a/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv +++ b/plots/detail/docking/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,1.7297681946694654,2.1212750354334675,0.07347891266532684,0.14508460073145932,0.09788465624854022 -95CI_LOW,1.6344691797671853,2.023127820891502,-0.0016264343666956005,0.0698462117004851,0.044908926830515644 -95CI_HIGH,1.82372665936923,2.221105846704431,0.14767025392855263,0.22328335485113993,0.15032660702619355 +95CI_LOW,1.6354592462823438,2.024418825930147,-0.00014379341024489678,0.06873917333043977,0.04454731158106415 +95CI_HIGH,1.8238547629111215,2.2194841910340033,0.1463981108124117,0.2220668142002606,0.1506209503972642 diff --git a/plots/detail/docking/per_moleculeset/RuleDesign_AllRules-ASAP-0000272_statistics.csv b/plots/detail/docking/per_moleculeset/RuleDesign_AllRules-ASAP-0000272_statistics.csv index 63428a4..aa5d59e 100644 --- a/plots/detail/docking/per_moleculeset/RuleDesign_AllRules-ASAP-0000272_statistics.csv +++ b/plots/detail/docking/per_moleculeset/RuleDesign_AllRules-ASAP-0000272_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,1.3094271566781501,1.5540770952011675,-0.09715465609913844,0.07878787878787878,0.022222222222222223 -95CI_LOW,0.7721394011169105,1.0317159389054114,-0.7231137739554645,-0.476472830412896,-0.43174603174603166 -95CI_HIGH,1.7943246005458082,2.121046200210745,0.4083628432404931,0.8179531160663237,0.5707602339181287 +95CI_LOW,0.7613679111021943,1.039229354235784,-0.7273220537539224,-0.4659653679653656,-0.4292397660818714 +95CI_HIGH,1.795136496465238,2.1239067497708572,0.40620822121708,0.8077680652680644,0.5450542005420027 diff --git a/plots/detail/docking/per_moleculeset/test_big_scale_hmo_statistics.csv b/plots/detail/docking/per_moleculeset/test_big_scale_hmo_statistics.csv index 20a1bfb..8001d82 100644 --- a/plots/detail/docking/per_moleculeset/test_big_scale_hmo_statistics.csv +++ b/plots/detail/docking/per_moleculeset/test_big_scale_hmo_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,1.2943042985931752,1.6970869238748827,0.2677161048154186,0.38918334651666897,0.2776526650767561 -95CI_LOW,1.1294790117727522,1.5032478439293882,0.1078222188888242,0.25462510102553115,0.1794194660257184 -95CI_HIGH,1.448487664764843,1.8962625798925543,0.4235768677190463,0.5356262391241327,0.37836929352260124 +95CI_LOW,1.132345716278381,1.4967118978378504,0.1064506641906407,0.253301254119939,0.18136984045160515 +95CI_HIGH,1.450313671840091,1.8989014757981248,0.4304185211789463,0.5340809669485026,0.3811095478079894 diff --git a/plots/detail/fecs/all_fecs_all_msets/2024-03-31_MERS-CoV-Mpro.png b/plots/detail/fecs/all_fecs_all_msets/2024-03-31_MERS-CoV-Mpro.png new file mode 100644 index 0000000..ea0fb4e Binary files /dev/null and b/plots/detail/fecs/all_fecs_all_msets/2024-03-31_MERS-CoV-Mpro.png differ diff --git a/plots/detail/fecs/all_fecs_all_msets/2024-03-31_SARS-CoV-2-Mpro.png b/plots/detail/fecs/all_fecs_all_msets/2024-03-31_SARS-CoV-2-Mpro.png new file mode 100644 index 0000000..5558566 Binary files /dev/null and b/plots/detail/fecs/all_fecs_all_msets/2024-03-31_SARS-CoV-2-Mpro.png differ diff --git a/plots/detail/fecs/all_fecs_all_targets_all_msets/2024-03-31.png b/plots/detail/fecs/all_fecs_all_targets_all_msets/2024-03-31.png new file mode 100644 index 0000000..3a35e26 Binary files /dev/null and b/plots/detail/fecs/all_fecs_all_targets_all_msets/2024-03-31.png differ diff --git a/plots/detail/ml-gat/cross_moleculeset/2024-03-31_all_vs_cdd.png b/plots/detail/ml-gat/cross_moleculeset/2024-03-31_all_vs_cdd.png new file mode 100644 index 0000000..658f775 Binary files /dev/null and b/plots/detail/ml-gat/cross_moleculeset/2024-03-31_all_vs_cdd.png differ diff --git a/plots/detail/ml-gat/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv b/plots/detail/ml-gat/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv index fd6e86e..6500096 100644 --- a/plots/detail/ml-gat/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv +++ b/plots/detail/ml-gat/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,1.1628687551220873,1.4468298143095748,0.1958273781114682,0.25296503806367193,0.16794763888618314 -95CI_LOW,1.095371770008282,1.3710545747695237,0.1287115286015077,0.18352545291879774,0.12101408011885811 -95CI_HIGH,1.22762154483869,1.52411289357695,0.26329597607315036,0.3256185766144084,0.2158434557486867 +95CI_LOW,1.0947038300273588,1.3704911639859394,0.12756322594233693,0.18595737130249035,0.12101332464638176 +95CI_HIGH,1.229332432247168,1.5225970647565437,0.2645493059179014,0.3237717674517999,0.21632085726780842 diff --git a/plots/detail/ml-schnet/cross_moleculeset/2024-03-31_all_vs_cdd.png b/plots/detail/ml-schnet/cross_moleculeset/2024-03-31_all_vs_cdd.png new file mode 100644 index 0000000..18cab69 Binary files /dev/null and b/plots/detail/ml-schnet/cross_moleculeset/2024-03-31_all_vs_cdd.png differ diff --git a/plots/detail/ml-schnet/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv b/plots/detail/ml-schnet/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv index 755cc78..00f30ec 100644 --- a/plots/detail/ml-schnet/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv +++ b/plots/detail/ml-schnet/per_moleculeset/2023-07-18-FEP_retro_MAC1_test_set_docking_md_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,2.545211066842079,2.68904183306923,0.461499953590371,0.4147058823529412,0.31666666666666665 -95CI_LOW,2.132607291799784,2.3289337473346605,0.14575472430993575,0.01827501964557743,-0.04808259587020647 -95CI_HIGH,2.9751347265958783,3.107231737103899,0.9593392727257392,0.9667457534448224,0.7343450798822483 +95CI_LOW,2.1364719118118285,2.331898803415663,0.1472083604882961,0.023441615452150844,-0.04808259587020647 +95CI_HIGH,2.985929346734285,3.090551160529904,0.9582644101349373,0.9697323838324716,0.7307661643944826 diff --git a/plots/detail/ml-schnet/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv b/plots/detail/ml-schnet/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv index 6cd6a2b..5663f16 100644 --- a/plots/detail/ml-schnet/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv +++ b/plots/detail/ml-schnet/per_moleculeset/2024-01-29_sars_cov_2_all_cdd_v2_statistics.csv @@ -1,4 +1,4 @@ ,MAE,RMSE,PEARSONR,SPEARMANRHO,KENDALLTAU value,1.311029517430639,1.6381875203526572,0.45687959236700015,0.455351599692279,0.3109636320480529 -95CI_LOW,1.2351364838648873,1.5563337160266693,0.3984366679688509,0.3950393693273162,0.26821558539324647 -95CI_HIGH,1.3856298575559265,1.7175315723103155,0.5182104339855733,0.5196848795632665,0.3574367523448833 +95CI_LOW,1.2353062249069982,1.5595232643237693,0.3990041150664586,0.3946561752556992,0.267472406135914 +95CI_HIGH,1.3865939427129252,1.7185839448080236,0.5206102915403261,0.5188060638281342,0.3559772439469615 diff --git a/plots/detail/stat_progressions/2024-03-31_docking_kendalltau.png b/plots/detail/stat_progressions/2024-03-31_docking_kendalltau.png new file mode 100644 index 0000000..b44d90c Binary files /dev/null and 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