Cresset (United Kingdom)

Recent papers from Cresset (United Kingdom)

1. Alchemical Free Energy Methods Reproduce Scaffold Modifications in a Macrocyclic Peptide PCSK9 Series2026
2. Accurate Prediction of Drug Resistance for Intrinsically Disordered Protein RegionsJournal of Chemical Theory and Computation · 2025
3. A non-canonical AKT1-TERT pathway coordinates autophagy and ERphagy2025
4. Accurate Prediction of Drug Resistance for Intrinsically Disordered Protein Regions2025
5. Active Learning FEP Using 3D-QSAR for Prioritizing Bioisosteres in Medicinal ChemistryACS Medicinal Chemistry Letters · 2025
6. Discovery, Optimization, and Preclinical Pharmacology of EP652, a METTL3 Inhibitor with Efficacy in Liquid and Solid Tumor ModelsJournal of Medicinal Chemistry · 2025
7. Adaptive Lambda Scheduling: A Method for Computational Efficiency in Free Energy Perturbation SimulationsJournal of Chemical Information and Modeling · 2025
8. Locuaz: An in-silico platform for protein binders optimizationBioinformatics · 2024
9. Design, Synthesis, and Cytotoxic Assessment of New Haloperidol Analogues as Potential Anticancer Compounds Targeting Sigma ReceptorsMolecules · 2024
10. Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programsThe Journal of Chemical Physics · 2024
11. Adaptive Lambda Scheduling: A method for computational efficiency in Free Energy Perturbation simulations2024
12. Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV‐CA Binding FragmentsChemMedChem · 2024
13. Sire: An Interoperability Engine for Prototyping Algorithms and ExchangingInformation Between Molecular Simulation Programs2024
14. Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening PipelineJournal of the American Chemical Society · 2023
15. Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at ScaleJournal of Chemical Information and Modeling · 2022
16. Combined In Silico and In Vitro Evidence Supporting an Aurora A Kinase Inhibitory Role of the Anti-Viral Drug Rilpivirine and an Anti-Proliferative Influence on Cancer CellsPharmaceuticals · 2022
17. Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale2022
18. Data-driven generation of perturbation networks for relative binding free energy calculationsDigital Discovery · 2022
19. Assessment of Binding Affinity via Alchemical Free-Energy CalculationsJournal of Chemical Information and Modeling · 2020
20. Best Practices for Alchemical Free Energy Calculations [Article v1.0]Living Journal of Computational Molecular Science · 2020