Generation of structure-based pharmacophores using energetic analysis – application on fragment docking
2011
Creating Better Drug Discovery Tools with Pharmacophores
Sample size: 30
publication
Evidence: high
Author Information
Author(s): Loving Kathryn, Salam Noeris, Cappel Daniel, Sherman Woody
Primary Institution: Schrödinger Inc.
Hypothesis
Can a novel method for developing structure-based pharmacophores improve the screening of active compounds?
Conclusion
The new method for generating pharmacophores outperforms traditional methods in identifying active compounds.
Supporting Evidence
- The method shows better enrichments than three other approaches.
- It yields a greater diversity of active compounds compared to contact-based pharmacophores.
- The pharmacophore models can recover known active compounds from a database screen.
Takeaway
This study shows a new way to find drugs faster by using special models that help scientists see which parts of a molecule are important for making it work.
Methodology
The method combines pharmacophore perception and database screening with protein ligand energetic terms computed by the Glide XP scoring function.
Digital Object Identifier (DOI)
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