Overview and Description:

This two-day online event aims to raise awareness of innovative and rational computational drug design.

The workshop covers the following topics:

Virtual Screening
- Artificial Intelligence-Based Approaches

Structure-Based Drug Design
- Molecular Dynamics Simulations
- Molecular Docking
- Homology Modelling

Ligand-Based Drug Design
- QSAR (Quantitative Structure-Activity Relationship)
- Pharmacophore Modelling

Target audience:

Everyone interested in computational drug design.

Prerequisites:

No preliminary knowledge is required.

Workflow:

The first day of the workshop includes sessions on virtual screening, a language-based approach for protein‐ligand binding affinity prediction, antibiotic resistance, and computational chemistry methods in drug design. Following this, a social discussion platform is organised in order to exchange and share experiences, developments, new ideas, and challenges as well as the solutions in the field of computer-aided drug design. The second day of the workshop includes a session on computational structural biology applications, deep learning models in virtual screening, artificial intelligence approaches for drug design, and structure-based drug design.