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Papers matching “protein embeddings” 6

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3DDPDs: Describing protein dynamics for proteochemometric bioactivity prediction. A case for (mutant) G protein-coupled receptors
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Marina Gorostiola González, Remco L. van den Broek, Magdalini Chatzopoulou, Willem Jespers, Adriaan P. IJzerman, Laura H. Heitman, +1 more

1

citations
AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models
2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Andrius Bernatavicius, Martin Šícho, Antonius P. A. Janssen, Alan Kai Hassen, Mike Preuß, Gerard J. P. van Westen

1

citations
AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models
2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Andrius Bernatavicius, Martin Šícho, Antonius P. A. Janssen, Alan Kai Hassen, Mike Preuß, Gerard J. P. van Westen

0

citations
MULTIMAP TARGETED FREE ENERGY ESTIMATION: A MECHANICAL EMBEDDING QM/MM SCHEME FOR PROTEIN-LIGAND AFFINITIES
2026 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Jacques Gay, Andrea Rizzi, Shina Caroline Lynn Kamerlin, Davide Mandelli, Paolo Carloni

0

citations
Towards assay-aware bioactivity model(er)s: getting a grip on biological context
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Linde Schoenmaker, Enzo G. Sastrokarijo, Laura H. Heitman, Joost B. Beltman, Willem Jespers, Gerard J. P. van Westen

1

citations
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

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