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