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Papers matching “molecular binding” 16

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Low Molecular Weight Inhibitors Targeting the RNA-Binding Protein HuR
2023 Preprints.org preprint Computer Science Computational Drug Discovery Methods Open access

Benjamin Philipp Joseph, Verena Weber, Lisa Knüpfer, Alejandro Giorgetti, Mercedes Alfonso‐Prieto, Sybille Krauß, +2 more

2

citations
Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Agastya P. Bhati, Art Hoti, Andrew Potterton, M. Bieniek, Peter V. Coveney

0

citations
Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets
2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Agastya P. Bhati, Art Hoti, Andrew Potterton, Peter V. Coveney

1

citations
Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Agastya P. Bhati, Art Hoti, Andrew Potterton, M. Bieniek, Peter V. Coveney

1

citations
Anticancer Potential of Colebrookea oppositifolia Flower Extract Against Breast and Prostate Cancer: An Integrated LC-MS, Network Pharmacology, Molecular Dynamics, PCA, and MM-GBSA Approach
2026 Research Square preprint Computer Science Computational Drug Discovery Methods Open access

Ranbir Yadav, Fatima Iftikhar Shah, Asad Abbas, Ralf Weiskirchen, Prabhat Jha, Anita Tiwari, +5 more

0

citations
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more

1

citations
Expediting hit-to-lead progression in drug discovery through reaction prediction and multi-objective molecular optimization
2025 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

David F. Nippa, Kenneth Atz, Yannick Stenzhorn, Alex T. Müller, Andreas Tosstorff, Jörg Benz, +17 more

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
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
Fi-score: a novel approach to characterise protein topology and aid in drug discovery studies
2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

Austė Kanapeckaitė, Claudia Beaurivage, MATTHEW J. HANCOCK, Erik Verschueren

2

citations
Predictions of the poses and affinity of a ligand over the entire surface of a NEET protein: the case of human mitoNEET
2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni

1

citations
A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics
2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

Jonas Goßen, Simone Albani, Anton Hanke, Benjamin Philipp Joseph, Cathrine C. Bergh, Maria Kuzikov, +14 more

5

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
3D reconstruction of ultra-high resolution neurotransmitter receptor atlases in human and non-human primate brains
2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Medical Image Segmentation Techniques Open access

Thomas Funck, Konrad Wagstyl, Claude Lepage, Mona Omidyeganeh, P.-J. Toussaint, Katrin Amunts, +3 more

6

citations

16 results