YoungSolvers Webinar: From Fragment to Drug Candidate with SeeSAR

webinar

Wed, 14 Jul 2021, 16:00 CEST (Berlin)

Alexander Neumann

YoungSolvers Webinar: From Fragment to Drug Candidate with SeeSAR

In this workshop you will learn how to evolve a small fragment to a full-fledged lead compound. We will cover the main aspects of structure-based modeling with the platform SeeSAR, including free energy approximations, conformational analysis, fragment growing, and many more. The workshop provides interactive insights into chemical properties, hypothesis testing, and the decision-making process. Furthermore, you will learn how to create meaningful graphics at publication quality level.

Level: Beginner

Current news

Tailored Towards Your Needs — eXplore Space Update
November 21, 2023 13:07 CET
We are thrilled to unveil the latest issue of the ultra-large Chemical Space “eXplore” from eMolecules. In this third version, our team has engaged in collaborative endeavors with experts from eMolecules to fine-tune reactions and enhance the collection of building blocks, contributing to the refinement of an already remarkably diverse...
Read on
category
Software
Substructure Search in Trillion-Sized Spaces: SpaceMACS is Here!
November 15, 2023 15:10 CET
Now you can finally search & find substructures in those ultra-vast make-on-demand Chemical Spaces. We are introducing SpaceMACS: A novel, enabling Chemical Space exploration tool to mine relevant compounds based on a maximum common substructure (hence Space*MACS*). Given a query molecule, SpaceMACS screens trillion-sized combinatorial Chemical Spaces within seconds for...
Read on
category
Software
Bemis-Murcko Clustering: Molecular Scaffolds in infiniSee 'Artemis' 5.1
October 13, 2023 15:28 CEST
Vast Chemical Space Navigation: We are thrilled to share the launch of infiniSee ‘Artemis’ 5.1, which comes with numerous innovative enhancements designed to enhance the compound selection process. Among the standout additions in this update is a sleek Bemis-Murcko scaffold¬†clustering within infiniSee’s Analyzer Mode. Introducing Bemis-Murcko Clustering A key element...
Read on