1 minute to read - May 2, 2023

Designing new molecules

ChatGPT can be trained on molecular design principles to generate novel molecules with specific properties. This can be useful in drug discovery, materials science, and other areas of research.

User: I need a molecule with high binding affinity to a specific protein target. Can you design a molecule for me?

ChatGPT: Sure, what is the protein target and what are the desired properties of the molecule?

User: The protein target is an enzyme that is involved in a specific disease pathway. I need a molecule that can inhibit the enzyme with high potency and selectivity.

ChatGPT: Based on the protein target and desired properties, I recommend a scaffold-based approach. One potential scaffold is a pyrazole ring system, which has been shown to have good binding affinity to a variety of enzyme targets. We can modify the pyrazole scaffold with various functional groups to optimize binding affinity and selectivity.

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