HYDEing the false positives – scoring for lead optimization
2011
Improving Compound Design with HYDE Scoring Function
publication
Evidence: moderate
Author Information
Author(s): Schneider N, Lange G, Klein R, Lemmen C, Rarey M
Primary Institution: University of Hamburg
Hypothesis
A scoring function that accurately assesses interactions in protein-ligand complexes can optimize compound design.
Conclusion
HYDE effectively distinguishes between strong, weak, and non-binders in compound screening.
Supporting Evidence
- HYDE can visualize atomic contributions to binding affinity.
- It helps identify unfavorable molecular arrangements.
- HYDE scores and ranks single atom exchanges in thrombin inhibitors.
Takeaway
HYDE helps scientists design better drugs by showing which parts of a molecule work well and which don't.
Methodology
HYDE uses octanol/water partition data and considers local hydrophobicity, solvent accessible surface, and contact surface area to assess binding affinity.
Digital Object Identifier (DOI)
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