Beni Fabian
@benedekfabian.bsky.social
ML for Science | Currently at EIT | Previously at CharmTx, BenevolentAI
Reposted by Beni Fabian
I’m (very) biased, but nice work from Jenke Scheen and Charm Therapeutics running FEP using cofolded protein-ligand structures on public and private datasets!
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...
Leveraging Alchemical Free Energy Calculations with Accurate Protein Structure Prediction
Small-molecule lead optimisation in early-stage drug discovery is broadly supported by computational chemistry approaches throughout industry. Over the last decade, Free Energy Perturbation (FEP) has ...
chemrxiv.org
March 17, 2025 at 9:32 PM
I’m (very) biased, but nice work from Jenke Scheen and Charm Therapeutics running FEP using cofolded protein-ligand structures on public and private datasets!
chemrxiv.org/engage/chemr...
chemrxiv.org/engage/chemr...