Tethered minimization of small molecules with RDKit

Tethered minimization of small molecules with RDKit

I think that’s my first RDKit post! So reason to celebrate!

Here' I’ll focus on a very nice feature available in Open Source Software and very useful in daily structure based but even ligand based drug design tasks.

The problem

How can I dock small molecules into a receptor and avoid as much as possible the “what is the right pose” problem?

Do more with Spotfire and Pipeline Pilot: the Discngine Connector v4.0 is out!

You can now to programmatically control the creation, modification, export of a DXP file from the Pipeline Pilot server. Combined with the Pipeline Pilot Data Functions, these new components and automation tasks can prepare new DXP files with dynamic content and deliver them to end-users on-demand or based on schedule.