De novo design algorithms: where are we now

and where will we be in two years time?

Dr Philip Dean

De Novo Pharmaceuticals Ltd

Compass House, Vision Park, Histon, Cambridge, CB3 9ZR

Philip.dean@denovopharma.com

The world-wide structural genomics initiatives have provided a huge stimulus to develop better computational methods for drug design and to apply them on an industrial scale. De novo design methods have traditionally been limited to structure-based design paradigms, however it is possible to write a universal de novo design engine that can cope with design in the absence of structural information of the site provided that we have information about active ligands. This development, together with widespread increases in computing power, opens up drug design to large-scale industrialization for almost all types of validated target.

The presentation will address current capabilities in de novo design. What are the big challenges that could be tackled and overcome in the next two years?