CCDC is excited to present at a new conference of the cycle "Science on the net" organised by the Specialised Group of Crystallography and Crystal Growth of the RSEQ and RSEF.
In this lecture will be introduced molecular docking with a focus on protocols and aspects to consider when setting up a docking calculation (e.g., protonation states, active site waters and consensus scoring).
Francesca Stanzione, Speaker
Research and Applications Scientist at CCDC
Title: Molecular Docking in Drug Discovery
Date: Tuesday, 26th October
Time: 12.30 CET (10.30 GMT)
Since its development in the 1980s, molecular docking has been increasingly used in drug discovery with the aim of reducing time and costs associated with the entire process. Computational and medicinal chemists employ molecular docking to reduce the vast chemical space by virtually screening large libraries of compounds, to assess how molecular changes affect binding, to optimize compound geometry and to predict binding of small molecules to active pockets in proteins. The modalities by which docking is used to assist different tasks in drug discovery have changed over the years. Although initially developed and used as a standalone method, docking is now mostly used in combination with other computational approaches within integrated workflows.