UGM & Conference in Europe

Using MOE to drive rapid development of dynamic undocking as a tool for drug discovery

Peter Schmidtke
Scientific Project Manager, Discngine
(FRIDAY, May 19 - Scientific Presentations, 09:30-10:00)

Developing novel advanced simulation & conformational sampling techniques for use in modern drug discovery is a complex endeavour. Here I will present how we used MOE to efficiently overcome part of this complexity to develop a novel fragment based screening approach.

The approach called dynamic undocking will be briefly outlined and then aspects of non-standard molecular edition are presented along with required programming functionalities. Molecular parametrization is still a central issue for molecular mechanics based simulation techniques. I will discuss in detail how this is addressed by using MOE to drive dynamic undocking.

Lastly, a short perspective will be presented on how the approach will be extended in the near future.