Paolo Governa

On the Difficulty to Rescore Hits from Ultralarge Docking Screens Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that achieved by conventional ...

A very insightful comparison of rescoring methods for ultralarge virtual screening.
There is still no substitute for experienced human eyes 👀

#compchem #docking #drugdiscovery #medchem

pubs.acs.org/doi/10.1021/...

No AI Is an Island: The Role of Physics in Drug Discovery The future of computational drug discovery will rely on the synergies between AI/ML and physics-based methods like quantum mechanics. A…

Very interesting post on the importance of combining #AI/#ML with physic-based methods in future #compchem #drugdiscovery

medium.com/@dapscience/...

#chemsky #compchemsky #machinelearning

Would love to see ACS JCIM and JMedChem here!

Comparative evaluation of methods for the prediction of protein–ligand binding sites - Journal of Cheminformatics The accurate identification of protein–ligand binding sites is of critical importance in understanding and modulating protein function. Accordingly, ligand binding site prediction has remained a resea...

Very interesting benchmark of 13 state-of-the-art protein-ligand binding site prediction, including geometry-based, energy-based and #machinelearning methods.

jcheminf.biomedcentral.com/articles/10....

#chemsky #compchem

CosolvKit: a Versatile Tool for Cosolvent MD Preparation and Analysis Cosolvent molecular dynamics (MDs) are an increasingly popular form of simulations where small molecule cosolvents are added to water-solvated protein systems. These simulations can perform diverse ta...

JCIM highlight of the week is a paper from the @ForliLab @scripps.edu who developed a great tool for cosolvent molecular dynamics #compchem #drugdiscovery

pubs.acs.org/doi/10.1021/...

Hello #chemsky #compchem
Since I'm new here, I'll introduce myself, hoping to connect with other people in the field.
I am a postdoc at the University of Siena. My research include computer-aided drug design, spacing from applied drug discovery projects to method development.
Happy to follow back!!