Drug discovery often demands innovative solutions to address complex challenges like scaffold hopping—essential for optimizing biological activity, ADME properties, and mitigating toxicological risks. While docking is a preferred method for finding isofunctional molecules, it has limitations when protein structures are unavailable or lack resolution.
At Iktos, we explored Interaction Fingerprints Profiles (IFPP)—a novel molecular representation that captures binding modes from docking experiments against diverse, high-quality protein structures.
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