COCONUT Application Use Cases

1. Fragment Analysis

Purpose: Analyze molecular structures by identifying specific substructures, such as functional groups and scaffolds.

• Applications: Drug design, combinatorial chemistry, molecular fingerprinting

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2. Drug Discovery

Purpose: Enhance drug discovery through synthetic feasibility and NP-likeness scores.

• Applications: High-throughput screening (HTS), deep learning models

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3. Mass Spec

Purpose: Identify and characterize novel compounds through small molecule mass spectrometry.

• Applications: Exploration of bioactive molecules for therapeutic use
• Status: Coming soon

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