Structure-Based Design

Preparing a raw PDB file for use in MOE

This video shows how to prepare a raw PDB file for use in MOE for tasks such as interactive analysis or Docking. [link]video....
Oct-18-2023

Preparing a raw PDB file containing multiple ligands

This video shows how to prepare a raw PDB file containing more than 1 ligand for use in MOE for tasks such as interactive analy...
Oct-18-2023

Preparing a raw PDB file containing a Protein-Protein complex

This video shows how to prepare a raw PDB file containing a Protein-Protein complex (no small molecules present) for use in MOE...
Oct-18-2023

Advanced Small-Molecule Docking

The webinar covers advanced docking workflows encountered in drug discovery projects and includes a range of related topics fro...
Nov-21-2023

Template-Guided Docking of Small Molecules to Explore R-Group Substitutions

A common strategy for optimizing the properties of a small-molecule lead compound is systematically vary the R-groups attached ...
Nov-21-2023

Structure-Based Molecular Transformations

The exploration of the immense chemical space for the discovery or optimization of novel drug structures presents a significant...
Nov-21-2023

Combinatorial Library Enumeration for Structure-Based Drug Design

A thorough investigation of possible substituents around a molecular core which we wish to preserve is a common way forward in ...
Nov-21-2023

Using Structures from Cryo Electron Microscopy for Drug Design

Cryo electron microscopy (Cryo EM) allows structures to be solved rapidly for a new biological target. Many drug discovery proj...
Nov-21-2023

Solvent Analysis for Lead Optimization

The investigation of water molecule placements, both real and potential, around a protein-ligand complex can provide possible r...
Nov-21-2023

In Silico Fragment-Based Drug Design: Approaches and Applications

Fragment-based drug design (FBDD) is a key approach in the discovery of high-quality drug candidates. As a complement to biophy...
Nov-21-2023