Analog Accessibility Score for Compound Selection
Author Information
Author(s): Ue Takato, Sato Akinori, Miyao Tomoyuki
Primary Institution: Nara Institute of Science and Technology
Hypothesis
Can an analog accessibility score (AAscore) effectively represent the accessibility of analog compounds for a given input compound?
Conclusion
The AAscore can objectively assess the accessibility of analog compounds for a target compound, although it showed little correlation with the number of synthesized analogs.
Supporting Evidence
- The AAscore is defined as the number of unique analogs generated through retrosynthesis and forward prediction.
- A case study showed that the AAscore could identify compounds synthesized into analogs.
- The AAscore was significantly influenced by the number of extracted candidate reactants from a reactant database.
Takeaway
The AAscore helps scientists find similar compounds that can be made easily, which is important for drug development.
Methodology
The AAscore was calculated by decomposing input compounds into potential reactants, replacing the smallest reactant with candidate reactants from a database, and generating products through forward prediction.
Potential Biases
The AAscore may not accurately reflect the true accessibility of analogs due to limitations in the retrosynthesis approach.
Limitations
The AAscore relies on the accuracy of the prediction models and the quality of the compound database used for candidate reactants.
Statistical Information
P-Value
p<0.05
Statistical Significance
p<0.05
Digital Object Identifier (DOI)
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