Why should medicinal chemists use software?
What exactly is a medicinal chemist’s role today? Firstly, let’s define a medicinal chemist’s role – to design and synthesise…
To compare chemical structures, we can look at a number of 2D and 3D characteristics. In this paper, a group of 358 drugs with overlapping pharmacology were assessed for chemical similarity, using a new framework.
The method generates a chemical similarity score for new molecules based on a known set of molecules with a shared effect. For prediction of primary targets, the benefit of 3D over 2D was relatively small, but for prediction of off-targets, the added benefit was large.
Emmanuel R. Yera et al., J. Med. Chem. 2011, 54, 19, 6771–6785.
What exactly is a medicinal chemist’s role today? Firstly, let’s define a medicinal chemist’s role – to design and synthesise…
The agrochemical industry is facing growing challenges around resistance, stringent regulations, and pressures to reduce the time and cost of…
Pairing AI with human expertise We present a novel AI compound optimisation system, designed to include human oversight as a…