Structural Basis of Drug Design
( 24 Modules )

Module #1
Introduction to Drug Design
Overview of drug design process, importance of structural biology in drug discovery

Module #2
Structural Biology in Drug Design
Role of X-ray crystallography, NMR, and cryo-EM in drug design

Module #3
Protein-Ligand Interactions
Thermodynamics and kinetics of protein-ligand binding, binding modes and affinity

Module #4
Pharmacophore Modeling
Introduction to pharmacophore modeling, feature-based and shape-based modeling

Module #5
Structure-Based Virtual Screening
Virtual screening methods, docking algorithms, and scoring functions

Module #6
Molecular Dynamics Simulations
Introduction to molecular dynamics, force fields, and simulation protocols

Module #7
Free Energy Calculations
Free energy methods, perturbation theory, and applications in drug design

Module #8
Enzyme-Inhibitor Interactions
Mechanisms of enzyme inhibition, competitive and uncompetitive inhibition

Module #9
Receptor-Ligand Interactions
G protein-coupled receptors, ion channels, and nuclear receptors

Module #10
Protein-Protein Interactions
Types of protein-protein interactions, interfaces, and hotspots

Module #11
Fragment-Based Drug Design
Fragment-based screening, fragment evolution, and fragment-based lead optimization

Module #12
De Novo Drug Design
De novo design methods, BUILD, and SEED

Module #13
High-Throughput Screening
HTS methods, compound libraries, and hit identification

Module #14
Lead Optimization
Lead optimization strategies, SAR analysis, and ADMET properties

Module #15
Structure-Based Design of Covalent Inhibitors
Covalent inhibitors, warheads, and pharmacokinetic considerations

Module #16
Design of Allosteric Modulators
Allosteric binding sites, allosteric modulators, and their applications

Module #17
Design of Protein-Protein Interaction Inhibitors
Design of PPI inhibitors, hotspots, and binding epitopes

Module #18
Computer-Aided Drug Design Software
Overview of CADD software, including MOE, Schrödinger, and Discovery Studio

Module #19
Case Studies in Structure-Based Drug Design
Successful examples of structure-based drug design, including HIV protease inhibitors and kinase inhibitors

Module #20
Challenges and Limitations in Structure-Based Drug Design
Limitations of X-ray crystallography, NMR, and molecular dynamics simulations

Module #21
Integration of Experimental and Computational Methods
Combining experimental and computational approaches in drug design

Module #22
Machine Learning in Drug Design
Machine learning methods, QSAR, and QSAR-based drug design

Module #23
Artificial Intelligence in Drug Design
AI methods, generative models, and AI-based drug design

Module #24
Course Wrap-Up & Conclusion
Planning next steps in Structural Basis of Drug Design career

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Structural Basis of Drug Design ( 24 Modules )

Structural Basis of Drug Design
( 24 Modules )