Using Cresset’s Electrostatics to Inform 3D Molecular Design
In this webinar, held on 29 September 2016, Tim Cheesright of Cresset described how they use electrostatics to inform 3D molecular design in their Torch software.
To hear the narration, please increase your speaker volume.
Molecular design is the key activity of medicinal chemists. Pro-active design of molecules with the best combination of physical properties has received significant attention. However, the change in the electrostatic properties of molecules is rarely considered during design and yet are clearly important for their activity and selectivity.
In this webinar, Dr Tim Cheeseright from Cresset describes how Torch shows medicinal chemists what’s happening to the electrostatic properties of molecules as the structure is modified. Torch uses a complex description of atoms that enables the detailed modelling of the effects of substituents on the pi- and sigma- frameworks and results in a realistic model of molecular electrostatics. For compounds that have already been made and tested, Torch presents the electrostatic changes in light of activity changes, helping to refine the pharmacophore in electrostatic as well as shape and interaction (e.g. H-bond donor) space.
Tim goes on to explain how Torch enables medicinal chemists to:
- Design compounds with the confidence they are making the best decision at each round, leaving less to chance
- Understand effects of scaffold replacements or modification experiments
- Make sense of the accumulated SAR