Alchemical Transformations and Beyond: Recent Advances and Real-World Applications of Free Energy Calculations in Drug Discovery
Computational methods constitute efficient strategies for screening and optimizing potential
drug molecules. A critical factor in this process is the binding affinity between candidate …
drug molecules. A critical factor in this process is the binding affinity between candidate …
Data-centric challenges with the application and adoption of artificial intelligence for drug discovery
G Ghislat, S Hernandez-Hernandez… - Expert Opinion on …, 2024 - Taylor & Francis
Introduction Artificial intelligence (AI) is exhibiting tremendous potential to reduce the
massive costs and long timescales of drug discovery. There are however important …
massive costs and long timescales of drug discovery. There are however important …
Absolute Binding Free Energies with OneOPES
The calculation of absolute binding free energies (ABFEs) for protein–ligand systems has
long been a challenge. Recently, refined force fields and algorithms have improved the …
long been a challenge. Recently, refined force fields and algorithms have improved the …
Host–Guest Binding Free Energies à la Carte: An Automated OneOPES Protocol
Estimating absolute binding free energies from molecular simulations is a key step in
computer-aided drug design pipelines, but the agreement between computational results …
computer-aided drug design pipelines, but the agreement between computational results …
Are protein–ligand docking programs good enough to predict experimental poses of noncovalent ligands bound to the SARS-CoV-2 main protease?
A Llop-Peiró, G Macip, S Garcia-Vallvé, G Pujadas - Drug Discovery Today, 2024 - Elsevier
Hundreds of virtual screening (VS) studies have targeted the severe acute respiratory
syndrome-coronavirus 2 (SARS-CoV-2) main protease (M-pro) to identify small molecules …
syndrome-coronavirus 2 (SARS-CoV-2) main protease (M-pro) to identify small molecules …
Unraveling the Microplastics Mystery: Computational Insights, Real-World Cases, and the Road Ahead
R Kumar - Microplastics in Environment, 2025 - taylorfrancis.com
Microplastics (MP) contamination has evolved as a critical challenge for the well-being of the
environment, necessitating innovative approaches for effective sensing and remediation …
environment, necessitating innovative approaches for effective sensing and remediation …