Molecular Modeling in Drug Discovery
( 25 Modules )

Module #1
Introduction to Molecular Modeling
Overview of molecular modeling, its importance in drug discovery, and course objectives

Module #2
Basic Concepts in Molecular Modeling
Atomic structures, molecular orbitals, and basic thermodynamic principles

Module #3
Molecular Mechanics
Classical mechanics, force fields, and molecular dynamics

Module #4
Quantum Mechanics in Molecular Modeling
Introduction to quantum mechanics, wave functions, and electronic structure methods

Module #5
Molecular Visualization Tools
Introduction to molecular visualization software, such as PyMOL, Chimera, and VMD

Module #6
Chemoinformatics and Molecular Descriptors
Chemical properties, fingerprints, and molecular descriptors

Module #7
Pharmacophore Modeling
Definition, types, and applications of pharmacophores in drug discovery

Module #8
Molecular Docking
Principles, methods, and applications of molecular docking in drug discovery

Module #9
Virtual Screening
Concepts, methods, and applications of virtual screening in drug discovery

Module #10
Molecular Dynamics Simulations
Theory, methods, and applications of molecular dynamics simulations

Module #11
Free Energy Calculations
Methods and applications of free energy calculations in drug discovery

Module #12
Protein-Ligand Interactions
Theory, methods, and applications of protein-ligand interactions in drug discovery

Module #13
QSAR and QSPR Modeling
Concepts, methods, and applications of QSAR and QSPR modeling in drug discovery

Module #14
Machine Learning in Molecular Modeling
Introduction to machine learning, neural networks, and deep learning in molecular modeling

Module #15
Case Studies in Molecular Modeling
Real-world examples of molecular modeling in drug discovery, including success stories and challenges

Module #16
Molecular Modeling in Hit Identification and Lead Optimization
Applications of molecular modeling in hit identification and lead optimization

Module #17
Molecular Modeling in ADMET Prediction
Applications of molecular modeling in ADMET (absorption, distribution, metabolism, excretion, and toxicity) prediction

Module #18
Molecular Modeling in Structural Biology
Applications of molecular modeling in structural biology, including protein structure prediction and protein-protein interactions

Module #19
Molecular Modeling in Fragment-Based Drug Discovery
Applications of molecular modeling in fragment-based drug discovery

Module #20
Molecular Modeling in Peptide and Protein Design
Applications of molecular modeling in peptide and protein design

Module #21
Molecular Modeling in Gene Expression and Regulation
Applications of molecular modeling in gene expression and regulation

Module #22
Molecular Modeling in Systems Biology
Applications of molecular modeling in systems biology, including network analysis and pathway modeling

Module #23
Molecular Modeling in Personalized Medicine
Applications of molecular modeling in personalized medicine, including pharmacogenomics and precision medicine

Module #24
Molecular Modeling Software and Resources
Overview of commercial and open-source software, as well as online resources, for molecular modeling in drug discovery

Module #25
Course Wrap-Up & Conclusion
Planning next steps in Molecular Modeling in Drug Discovery career

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Molecular Modeling in Drug Discovery ( 25 Modules )

Molecular Modeling in Drug Discovery
( 25 Modules )