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Papers matching “drug toxicity” 8

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MultiGML: Multimodal Graph Machine Learning for Prediction of Adverse Drug Events
2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

Sophia Krix, Lauren Nicole DeLong, Sumit Madan, Daniel Domingo‐Fernándéz, Ashar Ahmad, Sheraz Gul, +2 more

3

citations
DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology
2021 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Xuhan Liu, Kai Ye, Herman van Vlijmen, Michael Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen

1

citations
DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology
2021 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Xuhan Liu, Herman van Vlijmen, Michael Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen

1

citations
DrugEx v2: De Novo Design of Drug Molecule by Pareto-based Multi-Objective Reinforcement Learning in Polypharmacology
2021 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Xuhan Liu, Herman van Vlijmen, Michael Emmerich, Adriaan P. IJzerman, Gerard J. P. van Westen

0

citations
Docking-informed machine learning for kinome wide affinity prediction
2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Jordy Schifferstein, Andrius Bernatavicius, Antonius P. A. Janssen

1

citations
Identifying Novel Inhibitors for Hepatic Organic Ani-on Transporting Polypeptides by Machine-learning based Virtual Screening
2021 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Alzbeta Tuerkova, Brandon J. Bongers, Ulf Norinder, Orsolya Ungvári, Virág Székely, Andrey Tarnovskiy, +4 more

2

citations
Large-scale modelling of sparse kinase activitydata
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Sohvi Luukkonen, Erik Meijer, Giovanni A. Tricarico, Johan Hofmans, Pieter F. W. Stouten, Gerard J. P. van Westen, +1 more

0

citations
Systematic Evaluation of High-Throughput PBK Modelling Strategies for the Prediction of Intravenous and Oral Pharmacokinetics in Humans
2024 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

René Geci, Domenico Gadaleta, Marina García de Lomana, Rita Ortega-Vallbona, Erika Colombo, Eva Serrano‐Candelas, +3 more

0

citations

8 results