Speeding up molecular shape comparison

gpGPU acceleration is steadily contributing to progress in the computational LifeSciences, for example in rational DrugDesign. OpenEye scientific software announced a performance-increase of their molecular shape comparison ROCS by about 2-3 orders of magnitude (100x-1000x(!)) using GPUs. With this they won the “Best Show” award at the 2011 BioIT-World.

Now FastROCS processes 2 million conformations per second on a Quad Fermi box.

This enables all vs. all shape comparison across entire compound libraries. Below is an interview with Joe Corkery at the BioIT World, and they also have a couple of interesting posts on their blog.

, , , , ,

  1. Leave a comment

further hints, constructive criticism, questions, praise

Fill in your details below or click an icon to log in:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out /  Change )

Google photo

You are commenting using your Google account. Log Out /  Change )

Twitter picture

You are commenting using your Twitter account. Log Out /  Change )

Facebook photo

You are commenting using your Facebook account. Log Out /  Change )

Connecting to %s

%d bloggers like this: