diff --git a/README.md b/README.md index 7602a3f3..57195aca 100644 --- a/README.md +++ b/README.md @@ -35,6 +35,7 @@ The challenge culminates with a [joint D3R/SAMPL workshop](https://drugdesigndat - Version 1.4: Update microstate lists of pKa challenge. - Version 1.5: Update microstate lists of pKa challenge. Clarification to pKa microstate definition: Resonance structures or geometric isomers with the same bound hydrogen pattern do not constitute different microstates. Add canonical SMILES column to microstate list files. Add suggested microstate pairs for physically meaningful microscopic pKas for type I submissions. - Version 1.6: Corrects outdated CB8 sodium phosphate buffer concentration which appeared in an image (it was already correct in the text); include input files converted to other formats; fixes a compound name for one CB8 compound; corrects a pKa microstate; fixes a submission template issue. +- Version 1.7: Update microstate lists of pKa challenge. Add new microstate IDs for SM18 and SM20. ### Changes not yet in a release diff --git a/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv b/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv index 74b43788..e41cf962 100644 --- a/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv +++ b/physical_properties/pKa/microstate_pairs/SM18_microstate_pairs.csv @@ -17,6 +17,7 @@ SM18_micro003,SM18_micro048 SM18_micro004,SM18_micro025 SM18_micro026,SM18_micro004 SM18_micro004,SM18_micro069 +SM18_micro076,SM18_micro004 SM18_micro009,SM18_micro005 SM18_micro021,SM18_micro005 SM18_micro025,SM18_micro005 @@ -43,6 +44,7 @@ SM18_micro016,SM18_micro065 SM18_micro016,SM18_micro070 SM18_micro016,SM18_micro071 SM18_micro074,SM18_micro016 +SM18_micro017,SM18_micro075 SM18_micro020,SM18_micro045 SM18_micro054,SM18_micro021 SM18_micro059,SM18_micro021 @@ -62,6 +64,7 @@ SM18_micro029,SM18_micro037 SM18_micro056,SM18_micro030 SM18_micro030,SM18_micro062 SM18_micro030,SM18_micro070 +SM18_micro076,SM18_micro031 SM18_micro042,SM18_micro032 SM18_micro032,SM18_micro049 SM18_micro057,SM18_micro032 @@ -96,11 +99,13 @@ SM18_micro053,SM18_micro061 SM18_micro054,SM18_micro060 SM18_micro055,SM18_micro072 SM18_micro056,SM18_micro069 +SM18_micro057,SM18_micro075 SM18_micro058,SM18_micro060 SM18_micro058,SM18_micro072 SM18_micro060,SM18_micro071 SM18_micro062,SM18_micro064 SM18_micro068,SM18_micro062 SM18_micro063,SM18_micro068 +SM18_micro075,SM18_micro064 SM18_micro072,SM18_micro065 SM18_micro069,SM18_micro071 diff --git a/physical_properties/pKa/microstate_pairs/SM20_microstate_pairs.csv b/physical_properties/pKa/microstate_pairs/SM20_microstate_pairs.csv index 40921b10..a8ecc040 100644 --- a/physical_properties/pKa/microstate_pairs/SM20_microstate_pairs.csv +++ b/physical_properties/pKa/microstate_pairs/SM20_microstate_pairs.csv @@ -1,2 +1,4 @@ microstate ID 1,microstate ID 2 SM20_micro003,SM20_micro004 +SM20_micro005,SM20_micro004 +SM20_micro006,SM20_micro004 diff --git a/physical_properties/pKa/microstates/SM01_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM01_microstate_IDs_with_2D_depiction.xlsx index e9f59bb6..3e013b49 100644 Binary files a/physical_properties/pKa/microstates/SM01_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM01_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM02_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM02_microstate_IDs_with_2D_depiction.xlsx index ccff4745..cabec6b0 100644 Binary files a/physical_properties/pKa/microstates/SM02_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM02_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM03_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM03_microstate_IDs_with_2D_depiction.xlsx index 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--git a/physical_properties/pKa/microstates/SM06_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM06_microstate_IDs_with_2D_depiction.xlsx index 780492fd..910b9ee2 100644 Binary files a/physical_properties/pKa/microstates/SM06_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM06_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM07_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM07_microstate_IDs_with_2D_depiction.xlsx index d0b2af96..941a5a3a 100644 Binary files a/physical_properties/pKa/microstates/SM07_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM07_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM08_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM08_microstate_IDs_with_2D_depiction.xlsx index b608d85a..202d8c63 100644 Binary files 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a/physical_properties/pKa/microstates/SM11_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM11_microstate_IDs_with_2D_depiction.xlsx index fe6d558f..85025e37 100644 Binary files a/physical_properties/pKa/microstates/SM11_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM11_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM12_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM12_microstate_IDs_with_2D_depiction.xlsx index 27a001ae..7318a2d3 100644 Binary files a/physical_properties/pKa/microstates/SM12_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM12_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM13_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM13_microstate_IDs_with_2D_depiction.xlsx index f40407c6..af3751da 100644 Binary files a/physical_properties/pKa/microstates/SM13_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM13_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM14_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM14_microstate_IDs_with_2D_depiction.xlsx index 9dd17ce9..ed9c87b4 100644 Binary files a/physical_properties/pKa/microstates/SM14_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM14_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM15_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM15_microstate_IDs_with_2D_depiction.xlsx index 098b83d2..2899c2b5 100644 Binary files a/physical_properties/pKa/microstates/SM15_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM15_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM16_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM16_microstate_IDs_with_2D_depiction.xlsx index 5ddf30e1..7207b528 100644 Binary files a/physical_properties/pKa/microstates/SM16_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM16_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM17_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM17_microstate_IDs_with_2D_depiction.xlsx index 69ace53a..9cf6b4d3 100644 Binary files a/physical_properties/pKa/microstates/SM17_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM17_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM18_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM18_microstate_IDs_with_2D_depiction.xlsx index 0a524014..4cbb2c46 100644 Binary files a/physical_properties/pKa/microstates/SM18_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM18_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM18_microstates.csv b/physical_properties/pKa/microstates/SM18_microstates.csv index 865e4161..407ae29e 100644 --- a/physical_properties/pKa/microstates/SM18_microstates.csv +++ b/physical_properties/pKa/microstates/SM18_microstates.csv @@ -50,3 +50,5 @@ SM18_micro070,c1ccc2c(c1)c(=O)[nH]c(n2)C/C=C(/Nc3ncc(s3)Cc4ccc(c(c4)F)F)\[O-],c1 SM18_micro071,c1ccc2c(c1)c(nc(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F)[O-],c1ccc2c(c1)c(nc(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F)[O-] SM18_micro072,c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=[OH+])[N-]c3ncc(s3)Cc4ccc(c(c4)F)F,c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=[OH+])[N-]c3ncc(s3)Cc4ccc(c(c4)F)F SM18_micro074,c1ccc2c(c1)c(=[OH+])[nH]c(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F,c1ccc2c(c1)c(=[OH+])[nH]c(n2)CCC(=O)Nc3ncc(s3)Cc4ccc(c(c4)F)F +SM18_micro075,c1ccc2c(c1)c(nc(n2)C/C=C(/N=c/3\[nH]cc(s3)Cc4ccc(c(c4)F)F)\[O-])O,c1ccc2c(c1)c(nc(n2)CC=C(N=c3[nH]cc(s3)Cc4ccc(c(c4)F)F)[O-])O +SM18_micro076,c1ccc2c(c1)c(=[OH+])nc([nH]2)CCC(=O)Nc3[nH+]cc(s3)Cc4ccc(c(c4)F)F,c1ccc2c(c1)c(=[OH+])nc([nH]2)CCC(=O)Nc3[nH+]cc(s3)Cc4ccc(c(c4)F)F diff --git a/physical_properties/pKa/microstates/SM19_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM19_microstate_IDs_with_2D_depiction.xlsx index 47e89645..f6f31960 100644 Binary files a/physical_properties/pKa/microstates/SM19_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM19_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM20_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM20_microstate_IDs_with_2D_depiction.xlsx index 4a1777ec..668a0115 100644 Binary files a/physical_properties/pKa/microstates/SM20_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM20_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM20_microstates.csv b/physical_properties/pKa/microstates/SM20_microstates.csv index bc220a10..780ad3e2 100644 --- a/physical_properties/pKa/microstates/SM20_microstates.csv +++ b/physical_properties/pKa/microstates/SM20_microstates.csv @@ -1,3 +1,5 @@ microstate ID,canonical isomeric SMILES,canonical SMILES SM20_micro003,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)/C=C/3\C(=O)[NH+]=C(S3)[O-],c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)C=C3C(=O)[NH+]=C(S3)[O-] SM20_micro004,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)/C=C/3\C(=O)N=C(S3)[O-],c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)C=C3C(=O)N=C(S3)[O-] +SM20_micro005,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)/C=C/3\C(=NC(=O)S3)O,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)C=C3C(=NC(=O)S3)O +SM20_micro006,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)/C=C/3\C(=O)N=C(S3)O,c1cc(cc(c1)OCc2ccc(cc2Cl)Cl)C=C3C(=O)N=C(S3)O diff --git a/physical_properties/pKa/microstates/SM21_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM21_microstate_IDs_with_2D_depiction.xlsx index b825c3dc..57914ab5 100644 Binary files a/physical_properties/pKa/microstates/SM21_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM21_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM22_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM22_microstate_IDs_with_2D_depiction.xlsx index a8c9dbb7..60dd552a 100644 Binary files a/physical_properties/pKa/microstates/SM22_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM22_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM23_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM23_microstate_IDs_with_2D_depiction.xlsx index d94fe894..4af22cc7 100644 Binary files a/physical_properties/pKa/microstates/SM23_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM23_microstate_IDs_with_2D_depiction.xlsx differ diff --git a/physical_properties/pKa/microstates/SM24_microstate_IDs_with_2D_depiction.xlsx b/physical_properties/pKa/microstates/SM24_microstate_IDs_with_2D_depiction.xlsx index 0f1ddced..6721adb7 100644 Binary files a/physical_properties/pKa/microstates/SM24_microstate_IDs_with_2D_depiction.xlsx and b/physical_properties/pKa/microstates/SM24_microstate_IDs_with_2D_depiction.xlsx differ