Course features

• Detailed discussions on all important topics

• Demonstration of software usage with relevant examples

• A project to walk you through the entire pipeline

• Support for technical queries during and after the course

• Additional required modules can be introduced on request

What's included

• Live sessions on theory and practical demonstrations

• Access to practical handbook for CADD and study material

• Individual progress feedback and follow up one-to-one meeting

• Career guidance

• Certification of training

Module 1: Setting up the base

• Getting your machine ready for the course

• Overview of the Computer Aided Drug Discovery process, resources available and applications

• Representation of molecular structures on Computers - Molecular file formats and analysis

Module 2: Compound Libraries

• Exploring chemical and compound databases

• Fragment libraries and their applications

• Combinatorial library generation

Module 3: Virtual Screening

• Similarity based searches

• Exploring Drug-like properties of chemical compounds

• Screening for ADME Properties

Module 4: Target Studies

• Introduction to Target identification and properties

• Target structures, functions and mechanisms

• Target Databases and Prediction

• Protein structure modelling

Module 5: Molecular Modelling

• Basics and applications of molecular modelling

• Intra-molecular and Inter-molecular interactions

• Principles of molecular recognition and Drug-Target interactions

Module 6: Molecular Docking - Basics

• Computational aspects of molecular interactions

• Molecular Docking methods to investigate protein-ligand interactions

• Various types of docking experiments

Module 7: Molecular Docking - Analysis

• Refining docked poses

• Analyzing protein-ligand interactions

• Screening for ADME Properties

Module 8: Lead Optimization

• Lead generation process

• Lead optimization strategies

• Discussion on various software to assist in lead optimization

Module 9: Ligand Based Drug Discovery

• Pharmacophore modelling

• Quantitative Structure-Activity Relationship

Module 10: Current advancements in Drug Discovery and Future opportunities in the field

• Artificial Intelligence in Drug Discovery - an overview

Module 11: Molecular Dynamics Simulation studies

• Introduction to Molecular Dynamics Simulations and its Applications in Drug Discovery

• Free energy calculations using MM-PBSA methods