Extraction of useful bioisostere replacements from the PDB
2011
Finding Similar Molecules for Drug Design
publication
Author Information
Author(s): Ritschel T, Wood DJ, de Vlieg J, Wagener M
Primary Institution: Radboud University Nijmegen Medical Centre
Hypothesis
Can a new method for calculating binding site similarities help identify bioisosteric replacements?
Conclusion
The new method effectively identifies potential bioisosteric replacements without the need for prior protein alignment.
Supporting Evidence
- The method allows for on-the-fly searching of the PDB database for potential bioisosteric replacements.
- Fuzzy 3-point pharmacophore fingerprints were found to be optimal for identifying replacements.
Takeaway
Scientists created a new way to find similar molecules that can work like each other in drugs, making it easier to search for replacements.
Methodology
The method uses 3D-pharmacophore fingerprints to calculate localized binding site similarities without prior protein alignment.
Digital Object Identifier (DOI)
Want to read the original?
Access the complete publication on the publisher's website