Unitat de Bioestadistica

DATA AVAILABILITY STATEMENT The data that support the findings of this study are available on request from the corresponding author. The data are not publicly available due to privacy or ethical restrictions. REFERENCES , , , , , , et al. GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX. 2015; 1–2: 19–25. , , , , , , et al. Accurate structure prediction of biomolecular interactions with AlphaFold 3. Nature. 2024; 630(8016): 493–500.

We conducted a Mapping Review to identify existing ML tools to assist during the SR process. A protocol was registered in the Open Science Forum (OSF) platform [62] (Available at https://osf.io/wmy7n/?view_only=c501b501ede84b96b3c3353e3e81deb0), since the International Prospective Register of Systematic Reviews (PROSPERO) does currently not accept registrations for mapping reviews.

Abstract Molecular dynamics (MD) is the common computational technique for assessing efficacy of GPCR-bound ligands. Agonist efficacy measures the capability of the ligand-bound receptor of reaching the active state in comparison with the free receptor. In this respect, agonists, neutral antagonists and inverse agonists can be considered. A collection of MD simulations of both the ligand-bound and the free receptor are needed to provide reliable conclusions.