In Silico Molecular Modeling and Docking in Drug Development
Transforming Drug Discovery with Computational Precision
Skills you will gain:
About Program:
In silico molecular modeling and docking play a crucial role in modern drug development by enabling the prediction and analysis of molecular interactions between drug candidates and their biological targets. This workshop covers both the theoretical foundations and practical applications of these techniques, focusing on molecular dynamics, binding site identification, and virtual screening. Participants will learn to use various software tools and databases, perform molecular modeling and docking studies, and interpret the results to inform drug design.
Throughout the 5-day workshop, participants will engage in hands-on sessions and projects that simulate real-world drug discovery scenarios. They will gain experience in setting up and running molecular simulations, analyzing docking results, and optimizing drug candidates based on computational predictions. By the end of the workshop, participants will be proficient in using in silico methods to enhance the efficiency and effectiveness of drug development processes, making them valuable assets in pharmaceutical and biotechnology industries.
Aim: The workshop aims to equip participants with comprehensive knowledge and practical skills in in silico molecular modeling and docking techniques. This knowledge will be essential for accelerating the drug discovery process and optimizing drug candidates through computational methods.
Program Objectives:
- Understand the principles of molecular modeling and docking.
- Master the use of computational tools for drug discovery.
- Perform virtual screening and binding site analysis.
- Interpret docking results and optimize drug candidates.
- Apply in silico techniques to real-world drug development projects.
What you will learn?
Day 1: Preparation of Protein Structure
Preparation of compound library
- Generating the 2D structure
- Generating the 3D structure
Energy and molecular properties calculation
- Force field and Energy minimization
- Properties based on Quantum Mechanics
Tools:
- ISIS Draw/ChemSketch
- Argus Lab
- Mopac
Day 2: Protein active site prediction
Overview of Protein and their interaction with ligand
- Overview of protein 3D structure file format
- Overview of small molecule databases
Protein Active site
- Protein Active site Properties
- Protein active site prediction
Tools:
- Protein Data Bank (PDB)/PDBSum
- PubChem/Drug Bank/Zinc Database
- Active site prediction tool
Day 3: Comparative modeling/homology modeling
- Protein 3D structure Prediction based on homology
- Ab initio structure prediction
Tools: Modeller & Online Tools for Ab initio structure prediction
Day 4: Structure Validation
- Protein Structure validation
- Ramachandran plot
Tools: SAVES server
Day 5: Docking and Interaction studies
- Structure Based Drug Design (SBDD)
- Ligand Based Drug Design (LBDD)
Tools: PyRx & ArgusLab
Mentor Profile
Fee Plan
Get an e-Certificate of Participation!
Intended For :
- Undergraduate degree in Bioinformatics, Biotechnology, Chemistry, Pharmaceutical Sciences, or related fields.
- Professionals working in pharmaceutical or biotechnology industries.
- Individuals with a keen interest in drug discovery and computational modeling.
Career Supporting Skills
Program Outcomes
- Participants will gain expertise in molecular modeling and docking, enabling them to design and optimize drug candidates using computational methods.
- They will be able to perform virtual screening, analyze binding interactions, and contribute to the drug discovery process with advanced in silico techniques.