Welcome to the workshop page by BioSolveIT. This year, we are delighted to contribute to the EUROPIN Summer School on Drug Design in Vienna, focusing on structure-based drug design opportunities in ultra-large Chemical Spaces.
In our hands-on workshop, you will learn the basics of modern structure-based design in a fun environment.
What makes the BioSolveIT workshops special? They are interactive events powered by state-of-the-art software that is easy to learn. You do not need to be a computational chemistry expert to independently design new potential drug candidates within a binding site.
Our Timeslots for the workshops:
- Wednesday, September 17, 2:30 pm:
Workshop 1 (beginner): Interactive, Visual Ligand Design with SeeSAR — A free, hands-on workshop by BioSolveIT
BioSolveIT cordially invites you to a workshop for novices in ligand design. In this "click-along" workshop, you will not only learn about interactive, visually informed ligand design, but you’ll conduct all this yourselves: Assess a protein-ligand complex with respect to “trustability” and generate Medicinal Chemistry SAR hypotheses. Dock and score molecules easily and develop your critical view on what is computed. If time permits, we will embark into the field of fragment-based ligand design (FBLD), using linking/merging, growing, and superfast rescaffolding strategies. As the icing on the cake, we shall briefly touch the idea of navigating extremely big Chemical Spaces (trillions and beyond) — on a laptop. All this shall be accomplished in a very playful manner using BioSolveIT's flagship design suites SeeSAR and infiniSee.
- Thursday, September 18, 2:30 pm:
Workshop 2 (advanced): SeeSAR and Road Bumps — When the Poses Get Tough, the Tough Get Posing
In this advanced BioSolveIT workshop, we’ll tackle the harder scenarios: Scenarios such as very closed pockets, metalloproteins, pharmacophore constraints, a nudge to the software to surpass roadblocks. We will use SeeSAR as a visual sparring partner and dedicate some time on the importance of desolvation in binding situation considerations. We shall get a stubborn docking to work, and investigate an example where a halogen’s sigma hole is requiring attention. Once a promising molecule has been retrieved, we will navigate a billion-sized Chemical Space of on-demand molecules to check if there is anything purchasable in the vicinity — and then test our hypotheses in the active site. This workshop requires a basic knowledge of in silico structure-based design; ideally the attendant should have worked with SeeSAR before.
Important Note: Since this is a hands-on session,
your laptop is required. Also, please
download and install the required platforms SeeSAR and infiniSee (see below for instructions).
