Publications and Presentations

Guided Application of Med Chem Rules to Generate ‘Good’ Ideas

Guided Application of Med Chem Rules to Generate ‘Good’ Ideas

Apr 29, 2011

Matt gave this presentation at the ACS Spring meeting 2011 in Anaheim.


Computational tools can guide the selection of high quality compounds, with a good balance across multiple properties, and guide strategies to design improved compounds. But, can software propose ideas for better compounds? We will demonstrate an approach that generates compound ideas and identifies those that are most likely to achieve a drug discovery project’s objectives. The compound ideas should be synthetically feasible; to achieve this, new structures are generated from an initial compound using medicinal chemistry ‘rules’, using a method similar to [1]. These are then scored against a profile of property criteria using a probabilistic scoring method [2] and visualized in ‘chemical space’ to allow many ideas to be rapidly explored and prioritized for detailed consideration.

[1] Stewart et al. Bioorg. Med. Chem (2006), 14 p. 7011

[2] Segall et al. Chem. & Biodiv (2009), 6 p. 2144

These are the slides that Matt presented.