Activity, assay and target data curation and quality in the ChEMBL database

• DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning

  2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  91

  citations
• Papyrus: a large-scale curated dataset aimed at bioactivity predictions

  2023 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  84

  citations
• Papyrus - A large scale curated dataset aimed at bioactivity predictions

  2021 preprint Computer Science Computational Drug Discovery Methods Open access

  4

  citations
• Papyrus - A large scale curated dataset aimed at bioactivity predictions

  2021 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  8

  citations
• Pan-cancer in silico analysis of somatic mutations in G-protein coupled receptors: The effect of evolutionary conservation and natural variance

  2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Cancer Genomics and Diagnostics Open access

  3

  citations
• QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping

  2020 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  50

  citations
• Quantitative prediction of selectivity between the A1 and A2A adenosine receptors

  2020 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  25

  citations
• Successive Statistical and Structure-Based Modeling to Identify Chemically Novel Kinase Inhibitors

  2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

  13

  citations

8 results