Added information regarding the ligands in the dataset

included information on measurements from assays that give information regarding ligand activity

README.md

@@ -1,3 +1,136 @@
----
-license: mit
----
+---
+language: en
+license: cc-by-4.0
+source_datasets: https://pubs.acs.org/doi/10.1021/jacs.9b02822
+tags:
+  - drug discovery
+  - cysteine
+  - chemistry
+  - biology
+  - covalent drugs
+pretty_name: Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening
+dataset_summary: >-
+  A library of 993 mildly electrophilic fragments characterized by a high-throughput thiol-reactivity assay.
+  These were screened against 10 cysteine-containing proteins. This dataset contains the readouts of the assays performed.
+citation: |-
+  @article{Resnick_London_2019,
+    author={Resnick, London, et al.},
+    title={Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening},
+    journal={Journal of the American Chemical Society},
+    volume={141},
+    number={22},
+    pages={8951--8968},
+    year={2019},
+    doi={10.1021/jacs.9b02822},
+    url={https://doi.org/10.1021/jacs.9b02822}
+  }
+size_categories:
+  - n<1K
+config_names:
+- ligands
+- proteins
+configs:
+- config_name: ligands
+  data_files:
+  - split: train 
+    path: ligands/resnick_london_2019_ligands.csv
+- config_name: proteins
+  data_files:
+  - split: train
+    path: proteins/resnick_london_2019_proteins.csv
+dataset_info:
+- config_name: ligands
+  features:
+    - name: "Compounds"
+      dtype: string
+      description: "ID of compounds used in publication."
+    - name: "SMILES"
+      dtype: string
+      description: "Sanitized SMILES strings of compounds."
+    - name: "Avg_sec_order_k (M^-1*S^-1)"
+      dtype: float64
+      description: "Average of second order kinetic rate constant from 3 independent measurements of intrinsic thiol reactivity. "
+    - name: "HB-2_Cells_Viability%"
+      dtype: float64
+      description: "% viability of HB-2 cells after 48 hour incubation with 10 µM electrophile."
+    - name: "CCD841_Cells_Viability%"
+      dtype: float64
+      description: "% viability of CCD841 cells after 48 hour incubation with 10 µM electrophile."
+    - name: "HEK293_Cells_Viability%"
+      dtype: float64
+      description: "% viability of HEK293 cells after 48 hour incubation with 10 µM electrophile."
+    - name: "Avg_%NNMT_activity"
+      dtype: float64
+      description: "Average % enzymatic inhibition of NNMT"
+    - name: "NV3CP"
+      dtype: float64
+      description: "% labeling against NV3CP protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling. "
+    - name: "BSA"
+      dtype: float64
+      description: "% labeling against BSA protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling."
+    - name: "K-Ras_G12C"
+      dtype: float64
+      description: "% labeling against K-Ras_G12C protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling."
+    - name: "NNMT"
+      dtype: float64
+      description: "% labeling against NNMT protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling."
+    - name: "NUDT7"
+      dtype: float64
+      description: "% labeling against NUDT7 protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling."  
+    - name: "OTUB2"
+      dtype: float64
+      description: "% labeling against OTUB2 protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling."  
+    - name: "PBP_R504C"
+      dtype: float64
+      description: "% labeling against PBP_R504C protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling." 
+    - name: "PCAF"
+      dtype: float64
+      description: "% labeling against PCAF protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling."
+    - name: "QSOX1"
+      dtype: float64
+      description: "% labeling against QSOX1 protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling."
+    - name: "USP8"
+      dtype: float64
+      description: "% labeling against USP8 protein. BW = Compound was found in a well for which the meassurement was too noisy to assign labeling."
+    - name: "NV3CP_DL"
+      dtype: float64
+      description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)."  
+    - name: "BSA_DL"
+      dtype: float64
+      description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)."  
+    - name: "K-Ras_G12C_DL"
+      dtype: float64
+      description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)."
+    - name: "NNMT_DL"
+      dtype: float64
+      description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)."
+    - name: "NUDT7_DL"
+      dtype: float64
+      description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)."
+    - name: "OTUB2_DL"
+      dtype: float64
+      description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)."
+    - name: "PBP_R504C_DL"
+      dtype: float64
+      description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)."
+    - name: "PCAF_DL"
+      dtype: float64
+      description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)."
+    - name: "QSOX1_DL"
+      dtype: float64
+      description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)."
+    - name: "USP8_DL"
+      dtype: float64
+      description: "For each compound, 0 if no double labeling was detected; 1 double labeling of the compound (at least 10%)."
+    - name: "Original_NUDT7"
+      dtype: float64
+      description: "% compound labeling of NUDT7 with 5 compounds per well. Original columns is the original meassurement and is compared to a repetition that took place at least one year later (Repeat columns)." 
+    - name: "Repeat_5_per_well_NUDT7"
+      dtype: float64
+      description:  "% compound labeling of NUDT7 with 5 compounds per well that took place at least one year after the Original measurement."
+    - name: "Repeat_1_per_well_NUDT7"
+      dtype: float64
+      description: "% compound labeling of NUDT7 with 1 compound per well, alone with the protein. These measurements took place at least one year after the Original measurement."
+  splits:
+    - name: train
+---