I love MOE, it’s a great piece of software, but unfortunately it’s not free and now that I’m nor in academia, nor in a pharma company I find myself unable to further develop an approach I implemented in the past which is kind of frustrating to put it politely. The same goes for Amber.
So I started to look for alternatives, also under a gentle demand from Anthony (poking me regularly) who wanted to apply the whole approach in his fragment screening pipeline. That’s in the scope of the crazy impressive XChem project. If you haven’t heard / read about that check it out - it gives you a bit of an insight on what will be possible very near future in xray crystallography!

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?

A brief walkthrough on how to compile the molfile plugin for VMD in order to use it for programming and integrating into your own code.

Discngine and AbbVie received BioIT World’s prestigious award Innovative Practices for the co-development of 3decision!

When it comes to validate your dispensing operations by looking at the average volume and the CV, you are not sure if invalidating wells is a good practice or not?

The well known Servier Research Institute chose Discngine Qualification to qualify its Automated Liquid Handling Systems.

Discngine will participate to this year Bio-IT conference in Boston from 16th to 18th of April 2019! Discover everything we have planned for you during this event!

Discngine is one of the first companies in France to become ISO 42000-bfo certified!

Discngine (booth #H32) will be exhibiting at the Forum Labo event in Paris from the 26th to the 28th of March 2019. We are proud to share the booth with our partner, Dassault Systèmes® BIOVIA!