
Explore sources of lead compounds and drug optimization methods to improve metabolic properties and biological activity. Learn receptor interactions, and practice computer-based design and docking with MOE.
Explore sources of lead compounds in drug discovery, from serendipity and natural sources to combinatorial and high-throughput screening, rational design, and genomics-driven approaches.
Improve absorption by tuning polarity through alkyl substitutions and masking polar groups with esters, while increasing polarity with hydroxy groups, as illustrated by fluconazole.
Study QSAR in computer-aided drug design by examining hydrophobicity, electronic effects, and steric factors that shape activity. Learn how substituent choices and Lipinski guidelines optimize bioavailability and target interactions.
Explore molecular dynamics simulations to study atom and molecule movements, analyze trajectories via RMSD and RMSF, and assess protein-ligand stability and conformational changes over time.
Analyze protein–ligand interactions in a molecular dynamics simulation, tracking hydrogen bonds, hydrophobic, ionic, and water-bridge contacts, with residue-level timelines and metrics like radius of gyration and solvent accessible surface area.
Explore MOE tools for ligand preparation and docking in a practical CADD workflow, including building and editing ligands, protonation, energy minimization, structural measurements, and saving results.
Learn how to prepare a protein for docking using PDB data, protonation and energy minimization, add co-crystallized ligand, and dock Sorafenib analogs to a VEGF R2 kinase receptor.
docking 2 and visualization
CONTACT ME TO GET THE MOE LINK DIRECTLY
this course is comprehensive as it include all the basics and concepts of drug discovery. After obtaining this course you will be able to easily design your drug from the scratch.
if you want to understand the concepts and practice the steps with the most comprehensive Computer-aided drug design course
join it now, the course contains theoretical and practical illustration for all concepts of drug discovery.
the course is suitable for anyone wants to know and understand the first creation of the drugs and their awesome designing.
this course is for anyone wants to learn molecular docking from scratch.
the course objectives:
Knowing the different sources of drug discovery and lead compound ways.
Knowing all the different methods of drug optimization and development.
Understanding how drugs function at the molecular level.
Understanding the relationships between physico-chemical properties of drugs and their biological activities.
Knowing how drugs interact with receptors of different kinds.
Knowing the types of interactions between drugs and receptors.
Be familiar with the modern techniques in the field of drug design such as:
-Computer based methods of quantitative structural activity relationship QSAR.
-Molecular graphics.
Knowing the process of docking using MOE program.
course contents:
1.Introduction.
2.Sources of lead compound in drug discovery.
3.methods of Lead optimization.
4.Improvement of drug physiochemical properties.
5. Design of drug agonist or antagonist.
6.Drug latentiation (prodrug).
7.Therapeutic aspects of drug-receptor interaction.
8.Structural (steric) features and pharmacological activity.
9.Classification of drug active ingredients.
10.Quantitative structural activity relationship QSAR.
11. molecular dynamics simulations
12.Methods used to correlate physicochemical parameters and biological activity.
13.Molecular modeling in drug design.
14.Docking using MOE program (practical part). CONTACT ME TO GET MOE PROGRAM AS DRIVE LINK READY TO DOWNLOAD