An open source chemical structure curation pipeline using RDKit

• CAPRICHO: Interpretable Quality Flagging and Flexible ChEMBL Bioactivity Curation for QSAR Modeling

  2026 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

  0

  citations
• A data-driven elucidation of the challenges in designing stable quinone derivatives for aqueous organic redox flow batteries: correlations between thermodynamics of chemical degradation and energy capacity metrics

  2026 Science and Technology of Advanced Materials article Engineering Advanced battery technologies research Open access

  0

  citations
• Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design

  2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

  12

  citations
• Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells

  2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• UnCorrupt SMILES: a novel approach to de novo design

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

  38

  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 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  8

  citations
• GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics

  2021 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  23

  citations

8 results