Mordred: a molecular descriptor calculator

• Bridging chemical structure and genetic similarity: A Bio-QSAR model for cross-species toxicity predictions

  2026 Ecotoxicology and Environmental Safety article Computer Science Computational Drug Discovery Methods Open access

  0

  citations
• Enhancing Predictive Accuracy Under Data Scarcity: Modeling Molecular Interactions to Describe Sealing Material Compatibility with Bio-Hybrid Fuels

  2025 Physchem article Materials Science Machine Learning in Materials Science Open access

  0

  citations
• QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

  2024 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  29

  citations
• QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

  2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  1

  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
• An overview of descriptors to capture protein properties – Tools and perspectives in the context of QSAR modeling

  2023 Computational and Structural Biotechnology Journal article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  36

  citations
• Evaluating chemical similarity as a measure to identify potential substances of very high concern

  2020 Regulatory Toxicology and Pharmacology article Computer Science Computational Drug Discovery Methods Open access

  19

  citations

7 results