Webinar Archives

May 27

Molecular Modeling for the Medicinal Chemistry Toolkit

Abigail Emtage

Senior Scientist II

A common and significant goal in the design and optimisation of drugs is the reliable prediction of structure-activity relationships. Whether you prefer to design ligands in 2D or 3D, it is extremely useful to be able to predict how your ligand modifications are likely to impact protein-ligand complex structures, and molecular modeling and docking tools are ideal for helping to provide these useful predictions. In this webinar, we'll discuss molecular modeling tools geared towards medicinal chemists and will demonstrate docking and enumeration of lead compounds in a drug discovery case study.

In addition, you'll be introduced to Schrödinger's enterprise informatics platform, LiveDesign, which enables teams to rapidly advance drug discovery projects by collaborating, designing, experimenting, analysing, tracking and reporting. Our speaker will also demonstrate how new compounds can be intelligently designed using a tool that enables chemists to layer relevant information and identify novel grow space to quickly recognise where ligand modifications are most desirable.

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