In Silico Molecular Modeling and Docking in Drug Development

Explore

Enroll now for early access of e-LMS

MODE
Virtual (Google Meet)

TYPE
Self Paced

LEVEL
Moderate

DURATION
1 Month

About

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 program 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 one-month program, 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 program, participants will be proficient in using in silico methods to enhance the efficiency and effectiveness of drug development processes, making them valuable assets in the pharmaceutical and biotechnology industries.

Aim

The program 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.

Program Structure

Module 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, and Mopac

Module 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 prediction

Tools: Protein Data Bank (PDB)/PDBSum, PubChem/Drug Bank/Zinc Database, and Active site prediction tool

Module 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

Module 4: Structure Validation

Protein Structure validation
Ramachandran plot

Tools: SAVES server

Module 5: Docking and Interaction studies

Structure Based Drug Design (SBDD)
Ligand Based Drug Design (LBDD)

Tools: PyRx & ArgusLab

Participant’s Eligibility

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.

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.

Fee Structure

Standard Fee: INR ~~4,998~~ USD ~~110~~

Discounted Fee: INR 2499 USD 55

We are excited to announce that we now accept payments in over 20 global currencies, in addition to USD. Check out our list to see if your preferred currency is supported. Enjoy the convenience and flexibility of paying in your local currency!

List of Currencies