Artificial intelligence-driven structure-based drug design derived from lock-and-key models

The traditional way is like trying different key shapes until you find the right one.

In drug design, scientists want to create a molecule (the key) that perfectly fits into a certain target in the body (the lock). This target is often a protein involved in a disease.

The AI looks at the structure of the target (the lock) and suggests the best-fitting molecule (the key) by considering how they interact at a molecular level. This helps researchers design drugs more efficiently, potentially leading to new and better treatments for various diseases.

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