Addressing toxicity risk when designing and selecting compounds in early drug discovery
Summary In this article, ‘Addressing toxicity risk when designing and selecting compounds in early drug discovery‘, we discuss the application…
Chemical similarity is measured using the Tanimoto index calculated between topological path-based fingerprints, with a maximum path length of 7 and a fingerprint size of 2048 bits. This was performed using the RDKit toolkit (RDKit: Cheminformatics and Machine Learning Software, n.d.).
A Tanimoto similarity is calculated based on a fingerprint representation of the structures to estimate how closely they match.
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Mastering multi-parameter optimisation
Develop advanced MPO strategies and target the right compounds, faster.
We’re diving back into our favourite subject: multi-parameter optimisation.
Quantitative estimate of Drug-likeness in StarDrop
In the article, Bickerton et al. (2012) “The Chemical Beauty of Drugs” Nature Chemistry 4, 90–98, the authors proposed a measure of ‘drug-likeness’, the Quantitative…
