CCDC Webinar Series by Cloud Scientific 2022
Date of Event
15 July 2022
3 dates: Friday 15th July; Friday 29th July; Friday 12th August
*This event is for users located in China
Lecture series topics:
- 15th July: Introduction to Mogul, a small molecule conformational analysis tool and its application in drug design
- 29th July: Introduction and application of GOLD, a powerful molecular docking software
- 12th August: Conformation generation and molecular alignment using CCDC software
1. Introduction to Mogul, a small molecule conformation analysis tool and its application cases in drug design. Using Mogul to assess molecular geometry and the use cases in drug design.
Time: Friday 15th July, 15:00 – 16:00 CST
In drug design, it is very important to judge the rationality of the conformation of small molecules. For example, the binding conformation of small molecules and proteins may indicate strong binding force in the docking and scoring, but in the real experiment, there is no activity or poor activity. Part of the reason may be that the docking procedure and scoring are reasonable for the molecular conformation. Insufficient consideration of sexuality. Mogul is a knowledge database based on massive small molecule crystal structure data. Mogul can be used to examine any unusual conformational features in small molecule conformations, such as unreasonable dihedral angles, bond lengths and bond angles. This webinar will introduce the functional properties of Mogul, and use Mogul to interpret SAR data of compounds, screen reasonable Docking conformations, and use them for structural optimization of compounds.
2. Introduction and application of GOLD, a powerful molecular docking software.
Time: Friday 29th July, 15:00 pm – 16:00 pm CST
GOLD is a well-known molecular docking software. With the massive crystal data of CCDC, GOLD has powerful functions and advantages in the generation of molecular binding conformation and the docking of systems involving metal ions. This webinar will introduce the features and advantages of GOLD as well as application cases in drug design.
3. Conformer generation and molecular alignment using CCDC software
Time: Friday 12th August, 15:00 pm – 16:00 pm CST
CCDC’s Discovery suite provides molecular conformation generation and superposition algorithms that generate superior molecular conformations at breakneck speed by leveraging knowledge and understanding of over 1 million crystal databases.