From 0cf1fbb00da896a70aacdba109d39bf2cba8f2d4 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Tue, 1 Mar 2016 14:32:26 +0100 Subject: pls regression with caret tune --- data/combined-cv.csv | 1221 ++++++++++++++++++------------------ data/combined-cv.id | 2 +- data/combined-test-predictions.csv | 294 ++++----- data/combined-test-predictions.id | 2 +- figure/crossvalidation.pdf | Bin 13484 -> 13667 bytes figure/dataset-variability.pdf | Bin 10357 -> 10357 bytes figure/test-correlation.pdf | Bin 7597 -> 7618 bytes figure/test-prediction.pdf | Bin 10896 -> 10900 bytes loael.md | 6 +- loael.pdf | Bin 759539 -> 759798 bytes 10 files changed, 765 insertions(+), 760 deletions(-) diff --git a/data/combined-cv.csv b/data/combined-cv.csv index 7d6359b..853ea0c 100644 --- a/data/combined-cv.csv +++ b/data/combined-cv.csv @@ -1,634 +1,637 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence 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-[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.014887180676877398,0.15384615384615385 -O=C1NS(=O)(=O)c2c1cccc2,19.663,0.2316225122795419,0.23076923076923078 -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,0.3964148587369233,1 -CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.31768146687053195,0.6153846153846154 -OC(=O)c1ccccc1N,20.06,0.4100698203820209,0.5833333333333334 -OCC(CO)O,74.739,1.6124273227552521,0.42857142857142855 +OCC(C1OC(=O)C(=C1O)O)O,13.07315,9.165234699656954,1 +OCCO,14.822,12.136574449142156,1 +CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,16.727,1.3648967676120518,1 +[O-]S(=O)(=O)NC1CCCCC1.[Na+],17.901,0.13111496023516397,1 +O=C1NS(=O)(=O)c2c1cccc2,19.663,0.2160942139151245,1 +CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,19.867,1.3648967676120518,1 +CCOC(=O)c1ccccc1C(=O)OCC,19.956,0.9367228432191498,1 +OC(=O)c1ccccc1N,20.06,1.0639519022761117,1 +OCC(CO)O,74.739,1.1970876762413112,1 diff --git a/data/combined-cv.id b/data/combined-cv.id index 9d5207e..19697a4 100644 --- a/data/combined-cv.id +++ b/data/combined-cv.id @@ -1 +1 @@ -56d483392b72ed7887000001 +56d593572b72ed384a000001 diff --git a/data/combined-test-predictions.csv b/data/combined-test-predictions.csv index 27666a9..326c916 100644 --- a/data/combined-test-predictions.csv +++ b/data/combined-test-predictions.csv @@ -1,151 +1,151 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence,Dataset -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.015762350891222954,1,combined-prediction -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.01865311387590129,1,combined-prediction -CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.002373352833945197,1,combined-prediction -CCSCSP(=S)(OCC)OCC,0.00061449,0.0008644707029265747,1,combined-prediction -CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.009749816118717997,1,combined-prediction -CNC(=O)CSP(=S)(OC)OC,0.0010905,0.006103340712979779,1,combined-prediction -COP(=O)(SC)N,0.0020549,0.3464870355869287,1,combined-prediction -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.004129614821416341,1,combined-prediction -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.01857156621251969,1,combined-prediction -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.031009256576671446,1,combined-prediction -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.009402776191100103,1,combined-prediction -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.0011428069287224092,1,combined-prediction -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.007157941703199688,1,combined-prediction -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.09640139064611304,1,combined-prediction -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.015857748213750238,1,combined-prediction -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.057139379343644645,1,combined-prediction -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.04354935663433701,1,combined-prediction -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.013465577141591243,1,combined-prediction -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.0391970094961836,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.13140623695507206,1,combined-prediction -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.015434756988461895,1,combined-prediction -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.052569774566266,1,combined-prediction -COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.01977816403459902,1,combined-prediction -CCCSP(=O)(SCCC)OCC,0.010069,0.004021939604880425,1,combined-prediction -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0003352201088319376,1,combined-prediction -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.1437412942013925,1,combined-prediction -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.1468896662406669,1,combined-prediction -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.029970384078180506,1,combined-prediction 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-ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.06702056652697114,1,combined-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.08258273281582391,1,combined-prediction -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.1860379886718844,1,combined-prediction -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.20468127253464638,1,combined-prediction -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.06338023972619286,1,combined-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.15725416050802749,1,combined-prediction -Nc1nc(NC2CC2)nc(n1)N,0.514491,0.03989226709663889,1,combined-prediction -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.36705048772787496,1,combined-prediction -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.09650725580958612,1,combined-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.05063196441044935,1,combined-prediction +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.11539248656999716,1,combined-prediction +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.11208703427638497,1,combined-prediction +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.058440427687189135,1,combined-prediction +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.03806261592334438,1,combined-prediction +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.20973249001111333,1,combined-prediction +CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.09542622196726332,1,combined-prediction +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.1516243942725363,1,combined-prediction +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.018221311036309484,1,combined-prediction +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.09646473813841924,1,combined-prediction +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.06024507371941071,1,combined-prediction +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.07219303112178485,1,combined-prediction +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.28670416643325786,1,combined-prediction +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.09042035954229727,1,combined-prediction +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.1332061462012948,1,combined-prediction +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.032049112648988555,1,combined-prediction +COP(=O)(NC(=O)C)SC,0.1023645,0.020044612459808032,1,combined-prediction +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.11530582189962267,1,combined-prediction +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.06082857653650607,1,combined-prediction +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.059464868761800495,1,combined-prediction +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.2343134557391411,1,combined-prediction +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.1019674562628807,1,combined-prediction +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.9924390725585213,1,combined-prediction +c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.11397814782194533,1,combined-prediction +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.724485848042646,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.029306511257410083,1,combined-prediction +Cc1cccc2c1n1cnnc1s2,0.150605,0.3273764631299369,1,combined-prediction +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.1990986315906923,1,combined-prediction +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.049911304976084696,1,combined-prediction +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.5049958406738252,1,combined-prediction +c1ccc(cc1)Nc1ccccc1,0.16546,0.376281025030794,1,combined-prediction +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.02384153039577781,1,combined-prediction +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.04142332630393303,1,combined-prediction +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.10462262901548752,1,combined-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.0812430402043688,1,combined-prediction +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.23587481170699223,1,combined-prediction +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.13964694567855077,1,combined-prediction +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.06340505986168649,1,combined-prediction +CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.014174463921646627,1,combined-prediction +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.13659751142830953,1,combined-prediction +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.06471680728508057,1,combined-prediction +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07250548946753735,1,combined-prediction +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.036135896771232294,1,combined-prediction +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.8705324664135307,1,combined-prediction +OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.09638291063682661,1,combined-prediction +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.027748303472073976,1,combined-prediction +CNC(=O)Oc1cccc2c1cccc2,0.29818,0.2121515649550718,1,combined-prediction +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.06823627555192432,1,combined-prediction +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.19321858483679857,1,combined-prediction +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2868010916268421,1,combined-prediction +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.07976078042600027,1,combined-prediction +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.05916637749066978,1,combined-prediction +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.0683405586517136,1,combined-prediction +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.7584096769789066,1,combined-prediction +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.05334808800865584,1,combined-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.08627382168635772,1,combined-prediction +Nc1nc(NC2CC2)nc(n1)N,0.514491,0.1646588145839564,1,combined-prediction +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.3372417142709603,1,combined-prediction +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.19631971323678116,1,combined-prediction O=Cc1ccco1,0.62445,0.12487,0.1111111111111111,combined-prediction -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.07849715703838446,1,combined-prediction -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,2.31508328642089,1,combined-prediction -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.5017832793530008,1,combined-prediction -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,0.7302546414419149,1,combined-prediction -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.7859650122662322,1,combined-prediction -COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.07299963113513676,1,combined-prediction -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.14629372991334266,1,combined-prediction -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.2951163652473346,1,combined-prediction -ClCCP(=O)(O)O,0.9723550000000001,3.199405933301164,1,combined-prediction -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.2381461389382947,1,combined-prediction -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.9957236632511532,1,combined-prediction -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.18412868248798864,1,combined-prediction -CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.10764097347364567,1,combined-prediction -Oc1ccccc1c1ccccc1,3.1197,0.5851984931510728,1,combined-prediction +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.10147624629271434,1,combined-prediction +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.2955184678677059,1,combined-prediction +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.3130022353956828,1,combined-prediction +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,1.5484096804871008,1,combined-prediction +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.5362888665627948,1,combined-prediction +COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.03767007785899512,1,combined-prediction +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.16829179729827692,1,combined-prediction +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.3904998254580453,1,combined-prediction +ClCCP(=O)(O)O,0.9723550000000001,2.4009973601180943,1,combined-prediction +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.7796764143585404,1,combined-prediction +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.4879331636731657,1,combined-prediction +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.07884649342822374,1,combined-prediction +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.23602292201205227,1,combined-prediction +Oc1ccccc1c1ccccc1,3.1197,0.8192745419841765,1,combined-prediction OC(=O)CNCP(=O)(O)O,5.5597,0.7008374592406027,0.16666666666666666,combined-prediction diff --git a/data/combined-test-predictions.id b/data/combined-test-predictions.id index 47f21be..ab6c881 100644 --- a/data/combined-test-predictions.id +++ b/data/combined-test-predictions.id @@ -1 +1 @@ -56d58a282b72ed2e4e000004 +56d593502b72ed3787000004 diff --git a/figure/crossvalidation.pdf b/figure/crossvalidation.pdf index 7ca7827..b8f512b 100644 Binary files a/figure/crossvalidation.pdf and b/figure/crossvalidation.pdf differ diff --git a/figure/dataset-variability.pdf b/figure/dataset-variability.pdf index 942e345..26a2483 100644 Binary files a/figure/dataset-variability.pdf and b/figure/dataset-variability.pdf differ diff --git a/figure/test-correlation.pdf b/figure/test-correlation.pdf index 7592acb..8332ae9 100644 Binary files a/figure/test-correlation.pdf and b/figure/test-correlation.pdf differ diff --git a/figure/test-prediction.pdf b/figure/test-prediction.pdf index a19b0d3..9fb9245 100644 Binary files a/figure/test-prediction.pdf and b/figure/test-prediction.pdf differ diff --git a/loael.md b/loael.md index 17fb6e3..6f13453 100644 --- a/loael.md +++ b/loael.md @@ -183,6 +183,8 @@ If PLS modelling or prediction fails, the program resorts to using the weighted mean of the neighbors LOAEL values, where the contribution of each neighbor is weighted by its similarity to the query compound. +default settings for tuning + ### Applicability domain Christoph: TODO @@ -314,7 +316,7 @@ These results are presented in [@fig:corr] and [@tbl:cv]. Please bear in mind th Training data | $r^2$ | RMSE --------------|---------------------------|------------------------- Experimental | 0.49 | 1.41 -Combined | 0.38 | 1.51 +Combined | 0.41 | 1.47 : Comparison of model predictions with experimental variability. {#tbl:common-pred} @@ -328,7 +330,7 @@ All correlations are statistically highly significant with a p-value < 2.2e-16. Training dataset | $r^2$ | RMSE -----------------|-------|------ -Combined | 0.33 | 1.9 +Combined | 0.39 | 1.84 : 10-fold crossvalidation results {#tbl:cv} diff --git a/loael.pdf b/loael.pdf index cec8020..99d0ead 100644 Binary files a/loael.pdf and b/loael.pdf differ -- cgit v1.2.3