Update README.md

README.md

@@ -1,4 +1,5 @@
 ---
+license: mit
 dataset_info:
   features:
   - name: clean_smiles
@@ -30,4 +31,28 @@ configs:
     path: data/validation-*
   - split: test
     path: data/test-*
+language:
+  - en
+tags:
+  - chemistry
+  - biology
+  - virtual-screening
+  - docking
+  - drug-discovery
+  - machine-learning
+  - structure-based-design
+pretty_name: RO4 Virtual Screening – d2 Target
+size_categories:
+  - 10M<n<100M
+description: >
+  This dataset contains docking scores for over 15 million compounds from the Enamine REAL library 
+  screened against the d2 protein target using structure-based virtual screening. The data was 
+  originally published by Luttens et al. (2022), and includes sanitized SMILES strings, compound 
+  identifiers, docking scores, and Bemis-Murcko scaffolds. The dataset is split using scaffold-based 
+  splitting to support robust machine learning benchmarking.
+title: RO4 Virtual Screening Dataset for d2 Target
+authors:
+  - Luttens et al.
+date: 2025-03-13T00:00:00.000Z
+doi: 10.1038/s43588-025-00777-x
 ---