One of the key challenges in CNS projects is achieving sufficient unbound brain exposure to engage the target. To predict CNS exposure, scientists employ metrics like CNS MPO scores from Pfizer and Merck, Bayesian models, and methods for balancing physicochemical properties. However, these in silico metrics often fail to correlate well with experimental data. Schrödinger's team has discovered the energy of solvation (E-sol) metric, which accurately predicts Kp,uu and has been validated with CNS-penetrant DLK inhibitors. Explore more in this detailed Drug Hunter article.

Imagine having access to an almost infinite amount of chemical space that could include the next blockbuster medicine waiting to be discovered. The challenge for medicinal chemists is balancing the exploration of this vast space in early drug discovery with the need for focused exploration in later stages. This article explores the genesis of a new AI-powered drug design tool, AIDDISON™ from MilliporeSigma, and how this platform can benefit discovery teams around the world.

In a recent webinar , we surveyed our audience and were surprised to see that a significant majority of attendees thought the application of artificial intelligence and machine learning (AI/ML) methods was the most exciting area for drug discovery, beyond even degraders or molecular glues. Machine learning methods have been increasingly [...]

Antibody-drug conjugates (ADCs) have gone through several waves of enthusiasm since being first tested in animal models in the 1960’s. The first clinical trials with ADCs were conducted in the 1980’s, and an ADC was first approved in 2000 (Mylotarg, see below). Mylotarg, however, was famously withdrawn from the market first, before being [...]

You’ve probably lived this story before: you’re working on your favorite kinase, YFK1, and are looking for selective inhibitors over YFK2.  The problem is, they’re virtually identical near the active site, save for a single residue sitting in the back pocket that your amazing structural biologist has identified.  The team [...]