Dear Drug Discovery Enthusiast,

We thought this might be interesting for you:

Free Webinar: Exploring the Untargeted Cysteinome of Protein Kinases

We are delighted to have Matthias Gehringer as a guest speaker for our BioSolveIT Webinar Series. Matthias has not only published a highly impressive, grand review on covalent docking recently, but he most certainly also conducts exciting research in his lab! Here is what he will talk about:
Protein kinases are now among the major drug targets with over 65 inhibitors approved. Covalent targeting approaches, which have gained traction in recent years, have proven particularly useful in the protein kinase field. Typically, covalent inhibitors feature superior potency and efficacy as well as a prolonged duration of action. Of the >500 human protein kinases, the so-called "kinome", almost 50% are characterized by the presence of an accessible, non-conserved cysteine residue in or around the ATP binding site. So far, however, only a small fraction of the protein kinases' "cysteinome" has been addressed.
In this talk, Matthias will present recent efforts toward the development of covalent inhibitors for protein kinases with a cysteine in the so-called "hinge region" using canonical and non-canonical warhead chemistry. Specifically, he will focus on inhibitors targeting TTK/MPS1, a kinase controlling the spindle assembly checkpoint, and S6K2/p70S6Kβ, a neglected member of the ribosomal protein S6 kinase family.

PS: In case you missed the recent, amazing webinar on covalent reversible Inhibition of Rhodesain with lots of insights into the multidisciplinary approach by Tanja Schirmeister and three further speakers, you can now enjoy the recording here.

Convenience for Covalent Docking — SeeSAR 11.2 Hephaestus and the CovXplorer Workflow

An update of our bespoke drug discovery platform SeeSAR is ready for you! Alongside improved 2D molecule visualization behavior, the 11.2 update features enhanced Hydescorer support for covalent docking. Enthusiasts of machine learning, AI, command line usage, and drug discovery workflows will profit from several adjustments in the export definitions.

With the aim to make covalent drug discovery even more accessible and easy, we have created the new CovXplorer KNIME^® workflow for tunable and convenient covalent drug discovery. CovXplorer provides several key features necessary to process larger libraries containing potentially covalent binders: docking ligands bearing a covalent warhead in proximity to a targeted residue, processing the warheads into their binding form, and finally covalently redocking interesting candidates with subsequent affinity assessment. Profit from the convenience of this powerful workflow to discover novel scaffolds and compounds for your own covalent projects.

Find Hidden Gems by Chemical Space Exploration

The Chemical Space is not only a myriad of molecules but also the primary source for inspiration and solutions: It covers every accessible possible molecular arrangement. We have collected three examples of an applied Chemical Space exploration that outline the possibilities for drug discovery in different areas. Discover how you can profit from Chemical Space exploration with novel tools and innovative approaches to accelerate your drug discovery and lead optimization.

Hope to (virtually) see you soon!

        Your BioSolve-rs