PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints

• Predicting Aquatic Species Sensitivity Distributions Using Machine Learning in a Regulatory Setting

  2026 Chemical Research in Toxicology article Environmental Science Environmental Toxicology and Ecotoxicology Open access

  1

  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
• Prediction of inhibitor development in previously untreated and minimally treated children with severe and moderately severe hemophilia A using a machine-learning network

  2024 Journal of Thrombosis and Haemostasis article Medicine Hemophilia Treatment and Research Open access

  9

  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
• 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
• The Bigger Fish: A Comparison of Meta-Learning QSAR Models on Low-Resourced Aquatic Toxicity Regression Tasks

  2023 Environmental Science & Technology article Computer Science Computational Drug Discovery Methods Open access

  43

  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
• ZZS similarity tool: The online tool for similarity screening to identify chemicals of potential concern

  2022 Journal of Computational Chemistry article Computer Science Computational Drug Discovery Methods Open access

  12

  citations
• Machine Learning Applications for Mass Spectrometry-Based Metabolomics

  2020 Metabolites article Biochemistry, Genetics and Molecular Biology Metabolomics and Mass Spectrometry Studies Open access cited by 7 patents

  375

  citations
• In silico/in vitro screening and hit evaluation identified new phenothiazine anti-prion derivatives

  2020 European Journal of Medicinal Chemistry article Biochemistry, Genetics and Molecular Biology Prion Diseases and Protein Misfolding

  7

  citations
• Transition-state rate theory sheds light on ‘black-box’ biodegradation algorithms

  2020 Green Chemistry article Chemistry Chemical Reaction Mechanisms Open access

  7

  citations

11 results