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Papers matching “solubility prediction” 10

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The openOCHEM consensus model is the best-performing open-source predictive model in the First EUOS/SLAS joint compound solubility challenge
2024 SLAS DISCOVERY article Computer Science Computational Drug Discovery Methods Open access

Andrea Hunklinger, Peter B. R. Hartog, Martin Šícho, Guillaume Godin, Igor V. Tetko

21

citations
Ontology pre-training improves prediction of molecular properties
2025 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access

Janna Hastings

0

citations
Expanding the applicability domain of QSPRs for predicting water solubility and vapor pressure of PFAS
2023 Chemosphere article Computer Science Computational Drug Discovery Methods Open access

Anita Sosnowska, Michalina Mudlaff, Leonid Gorb, Natalia Buławska, Szymon Zdybel, Martine I Bakker, +2 more

22

citations
openOCHEM consensus model wins Kaggle First EUOS/SLAS Joint Compound Solubility Challenge
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Peter B. R. Hartog, Martin Šícho, Guillaume Godin, Igor V. Tetko

0

citations
Ontology pre-training improves machine learning-based predictions for metabolites
2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

Charlotte Tumescheit, Martin Glauer, Simon Flügel, Martin F. Larralde, Fabian Neuhaus, Till Mossakowski, +1 more

0

citations
High-throughput PBK modelling for dermal exposure: a pragmatic approach to predict systemic pharmacokinetics
2026 Archives of Toxicology article Computer Science Computational Drug Discovery Methods Open access

Zeynep Edizcan, Stephan Schaller, Lars Kuepfer, René Geci

0

citations
High-throughput PBK modelling for dermal exposure: a pragmatic approach to predict systemic pharmacokinetics
2025 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

Zeynep Edizcan, Stephan Schaller, Lars Kuepfer, René Geci

0

citations
Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models
2025 Journal of the American Chemical Society article Computer Science Computational Drug Discovery Methods Open access

Thomas Nevolianis, Jonathan Wenyuan Zheng, Simon Müller, Matthias Baumann, Sofja Tshepelevitsh, Ivari Kaljurand, +4 more

11

citations
Transfer Learning as Tool to Enhance Predictions of Molecular Properties Based on 2D Projections
2020 Advanced Theory and Simulations article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent

Niklas Julian Lentelink, Stefan Palkovits

9

citations
Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS
2021 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent

Panagiotis C. Petris, Paul Becherer, J. G. E. M. Fraaije

10

citations

10 results