#FeaturedProtocol this week from Francesco Gentile et al from Vancouver Prostate Centre enables #deeplearning-accelerated structure-based virtual screening of ultra-large libraries go.nature.com/3JbPDDj

Congrats to Claudia, James, Ahmed, and all our collaborators on the publication of this paper. frontiersin.org/articles/10.33…

Some big news🎉I'm pleased to announce that after 3 years at Vancouver Prostate Centre, I will be joining uOttawa Chem & Biomolec Sci // Chimie & Sci Biomol in August as assistant professor! Look forward to develop and apply novel methods for in silico ligand discovery. Stay tuned! #newPI

Please RT! Apply to Katritch lab at USC to decipher structure-function of GPCRs and push the limits of Giga-scale ligand screening! We will start interviewing candidates in May. #GPCRs #drugdiscovery #postdoc jobrxiv.org/job/university…

We are urgently searching for postodcs in protein chemistry and computational chemistry - 2 positions. Please RT.

Heads up! Virtual screening hits are almost in for CACHE competition #1: methods used by the 25 participants (physics-based and AI) will be released next week on cache-challenge.org. ~2000 compounds will be procured in the spring and experimentally tested in the summer!

A fully funded #PhD position is available in my lab for students that graduated outside of Italy. Come work on the development and application #insilico methods for #CADD. Get in touch by email or DM for info. RT appreciated. #drugdesign #AI #Machinelearning #molecularmodeling

Looks interesting: IDPConformerGenerator samples φ, ψ, ω angles from the PDB and builds side chains using rotamer libraries. It supports Bayesian models for assessing agreement with experimental data, and conversion from internal to Cartesian coordinates biorxiv.org/content/10.110…

First day as PI at uOttawa Chem & Biomolec Sci // Chimie & Sci Biomol: completed! I am very excited to be here and looking forward to do some cool research. Also, our lab website is finally up and running at gentilelab.uottawa.ca. Feedback is highly appreciated!

#CompChem #MedChem #Chemoinformatics #Cheminformatics #DigitalChemistry

Drs. Natalie Strynadka and Mark Paetzel used super high-resolution imaging on crystal structures of #Mpro – the main viral protease in #SARSCoV2 – along with most of its target polyprotein cleavage sequences in a new Nature Communications study. Paper ➡️ go.nature.com/3UaeEF4

HERE IT IS! 👇 Postdoc on FEP for drug design with us IIT in collab with IAMA Therapeutics Here is the call: iit.taleo.net/careersection/… An excellent opportunity to have an impact and make drugs! Come working with us! Please apply if interested, or RT !

Let me remind you! One postdoc on FEP in a real drug discovery scenario, where compounds are designed, synthesized, tested, patented, and developed into clinical candidates! In my lab IIT in collaboration with IAMA Therapeutics 💪 Come to have an impact on patients!!! 👇👇👇

Our group has a new preprint out from Keir Adams on shape-conditioned 3D molecular generation & drug design! Check out his summary thread and the article at arxiv.org/abs/2210.04893

The art of the *title* (and content!) for scientific paper! Fantastic viewpoint in Chem Soc Rev by friends from UNC Pharmacy and Canada. It tells a cautionary story about docking and hyped overselling of CADD methods. But dockers...gonna dock:) #compchem pubs.rsc.org/en/content/art…

Our Viewpoint on the (mis)use of molecular docking in drug discovery is finally out in Chem Soc Rev! Very happy to have contributed to this together with leading experts in the field!

🚨 New preprint 🚨with ShengyuZhang and Michele Vendruscolo AlphaFold Prediction of Structural Ensembles of Disordered Proteins 🧶🖥️. Open to feedback! biorxiv.org/content/10.110…

just a kind reminder! Still looking for (ambitious) postdocs interested in simulations of RNA and nucleic acid-processing enzymes! Competitive salary and great environment! APPLY HERE! iit.taleo.net/careersection/…