Paolo Governa
@paologoverna.bsky.social
Postdoctoral researcher at the University of Siena | Computer-aided drug design | Natural products | Runner | Heavy metal
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/...
There is still no substitute for experienced human eyes 👀
#compchem #docking #drugdiscovery #medchem
pubs.acs.org/doi/10.1021/...
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 ...
pubs.acs.org
May 23, 2025 at 6:35 AM
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/...
There is still no substitute for experienced human eyes 👀
#compchem #docking #drugdiscovery #medchem
pubs.acs.org/doi/10.1021/...
Very interesting post on the importance of combining #AI/#ML with physic-based methods in future #compchem #drugdiscovery
medium.com/@dapscience/...
#chemsky #compchemsky #machinelearning
medium.com/@dapscience/...
#chemsky #compchemsky #machinelearning
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…
medium.com
November 22, 2024 at 11:41 AM
Very interesting post on the importance of combining #AI/#ML with physic-based methods in future #compchem #drugdiscovery
medium.com/@dapscience/...
#chemsky #compchemsky #machinelearning
medium.com/@dapscience/...
#chemsky #compchemsky #machinelearning
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
jcheminf.biomedcentral.com/articles/10....
#chemsky #compchem
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...
jcheminf.biomedcentral.com
November 17, 2024 at 8:39 AM
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
jcheminf.biomedcentral.com/articles/10....
#chemsky #compchem
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/...
pubs.acs.org/doi/10.1021/...
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...
pubs.acs.org
November 15, 2024 at 9:58 PM
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/...
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!!
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!!
November 14, 2024 at 6:13 PM