Predicting Polypharmacology with Web‐Based Tools
Publisher DOI
Abstract
Identifying possible off-targets is critical during drug development. Estimating polypharmacology can be nowadays performed online thanks to the availability of various web-based target prediction tools. In this chapter, we review eight such tools that are currently active, detailing their source data and the molecular encoding and statistical models used to assess the potential polypharmacology of a query compound. The best-performing target assignment method across these different tools consists in comparing the query compound with molecules of known activity, taken from a reference dataset such as ChEMBL, relying on a molecular fingerprint, generally the Morgan fingerprint, to encode molecular structure, and Naïve Bayes statistics using individual bits of the molecular fingerprint as independent information sources to perform the prediction.
Date Issued
2025
Publication Type
Book Section
Language(s)
en
Editor(s)
Peters, Jens-Uwe |
Additional Credits
Publisher
Wiley
ISBN
9781394182831
Access(Rights)
restricted