Lecture: 2022 MOE Small Molecule Drug Design Special Training

Molecular Operating Environment (MOE for short) is one of the most widely used CADD software platforms in the world.

MOE integrates visualization, simulation and application development, and can be easily and flexibly used for structure-based and fragment-based drug design, pharmacophore discovery and screening, medicinal chemistry applications, biopharmaceutical applications, protein and antibody construction models, molecular modeling and simulations, cheminformatics and quantitative structure-activity relationships, and custom development, among others

This course will systematically train the function of MOE in the field of small molecule drug design

Shanghai Kang Yusheng Information Technology Co.

Guest speaker

Lin Weiyu Product Manager

Sheng Yayun Senior Application Engineer

Xiao Xinzhe Application Engineer

Tan Changchang Application Engineer

training period

June 23 - June 24 (two days)

training method

on-line

The first day of the course schedule

08:30-09:00

Online Check-in | Install Software

09:00-10:15

MOE basic interface and basic operation-MOE introduction-MOE basic interface and basic operation

10:15-10:30

rest | communication

10:30-12:00

Structure-Based Drug Design: Example EGFR Kinase Antagonist Design and Optimization - Protein Structure Preparation - Protein-Small Molecule Interaction Analysis - Binding Pocket Analysis Using Surface Properties - Small Molecule Properties Analysis and Optimization

12:00-13:30

lunch | rest

13:30-15:00

High-throughput virtual screening (Part I): Molecular Docking-Introduction to the Core Principles of Molecular Docking-Introduction and Display of Different Types of Docking Methods-Analysis of Docking Results: How to Select Molecules Based on Docking Results

15:00-15:15

rest | communication

15:15-16:45

Protein Structure Prediction and Analysis - Protein Homology Modeling - Protein Stacking and Protein Stacking Consistency Analysis - Example Analysis: Explaining Ligand Selectivity through Structural Stacking and Pocket Comparisons

16:45-17:00

Q&A and discussion

 

The second day of the course schedule

   

09:00-10:30

Ligand-Based Drug Design: SAR Analysis (Part I) - Preparation of Small Molecule Library - Descriptor Calculation and QSAR Model Construction - Result Analysis  

10:30-10:45

rest | communication

 

10:45-12:00

Ligand-Based Drug Design: SAR Analysis (Part II) - Introduction to MOEsaic-SAR Explorer - Substructure and Similarity Search - Small Molecule SAR Analysis: R-group Analysis, MMP and Diversity Analysis, etc.

lunch | rest

 

13:30-15:00

High Throughput Virtual Screening (Part II): Pharmacophore Model-Construction of Ligand-based Pharmacophore Model and Screening of Molecular Library-Construction of Pharmacophore Model Based on Complex Structure and Screening of Molecular Library  

15:00-15:15

rest | communication

 

15:15-16:45

Fragment-Based Drug Design - Principles and Methods of Fragment-Based Drug Design - Optimization of Lead Compounds by Framework Replacement, Fragment Growth, etc.

Q&A and discussion

   

ways of registration

       

If you plan to participate, it is recommended that you scan the code in advance or click "read the original text" at the end of the article to sign up!

 

After successful registration, we will contact your registered email address, please check it in time~

       

Prices and related matters

1.

   

payment method

1.

After receiving the payment, we will issue an invoice for you according to your request