11 – Density Functional Theory (DFT) Analysis, ADME/Tox Prediction, and Compound Database Management

Course Description :

Master Density Functional Theory (DFT) and ADME/Tox Prediction with our comprehensive online course! This program offers an in-depth exploration of DFT and its applications in analyzing small organic molecules, along with ADME/Tox prediction and compound database management for drug discovery.

What You’ll Learn:

• • Fundamentals of DFT: Understand the principles of Density Functional Theory and its role in computational chemistry.

  • DFT Calculations: Perform DFT calculations to optimize and analyze small organic molecules.

  • Electronic Properties: Calculate key electronic properties, including HOMO-LUMO gaps, dipole moments, and polarizability.

  • ADME/Tox Prediction: Predict ADME/Tox properties to evaluate the pharmacokinetic and safety profiles of drug candidates.

  • Database Management: Learn to manage and utilize compound databases effectively to support drug discovery workflows.

  • QM/MM Methods: Combine quantum mechanics and molecular mechanics (QM/MM) for enhanced molecular modeling accuracy.

Learning Outcomes:
By the end of this course, you will be able to:

• • Understand DFT Fundamentals: Comprehend the foundational theories of Density Functional Theory and its applications in computational chemistry.

  • Perform DFT Calculations: Optimize and analyze small organic molecules using DFT.

  • Calculate Electronic Properties: Determine HOMO-LUMO gaps, dipole moments, and polarizability for molecular systems.

  • Predict ADME/Tox Properties: Evaluate the pharmacokinetic and safety profiles of drug candidates using ADME/Tox prediction models.

  • Manage Compound Databases: Effectively manage and utilize compound databases to streamline drug discovery processes.

  • Apply QM/MM Methods: Integrate quantum mechanics and molecular mechanics for accurate molecular modeling.

Why Take This Course?

• • Gain practical skills in DFT calculations and ADME/Tox prediction.

  • Learn to manage compound databases for efficient drug discovery.

  • Enhance your expertise in computational chemistry and molecular modeling.

  • Prepare for advanced research or a career in drug development.

Enroll now and take the first step towards mastering DFT and ADME/Tox prediction!