Generative Molecules with Desired Properties
This introductory course is beneficial for chemists/computational scientists who wanted to get started with Generative Design of Small Molecule Therapeutics. The course covers many of the out-of-the-box features of Generative Therapeutics Design (GTD). The participants of this course are taught how to design experiments within GTD, describe desired profiles (ML models), set up optimization parameters and analyze the generated molecules. Upon completion of the workshop, students will be able to create and run GTD experiments, modify the parameters, and analyze the results.
- Level
- Fundamental
- Length
- 8 hours
- Product
- Generative Therapeutics Design
- Format
- Instructor-ledOnsite or Virtual Classroom
Topics covered
- GTD Overview
- Set up a project
- Design a study with desired target profiles
- Create, modify and run Experiments
- Set up optimization parameters
- Use design space molecules
- Set frozen atoms
- Analyze the generated molecules
- Use reaction enumerations to generate molecules
Related courses
Build and Import Predictive Models into GTD
Molecular Toolkit
Search for Experiments and Generate Reports
3D Generative Innovator
Structure-Based Design Docking
Discovery Studio Pipeline Pilot Integration
Protein Homology Modeling
3DEXPERIENCE® Generative Shape Design Essentials
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