ArticleJournal of enzyme inhibition and medicinal chemistry2020
Development of a cheminformatics platform for selectivity analyses of carbonic anhydrase inhibitors.
Article in Journal of enzyme inhibition and medicinal chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- New isoxazolidinyl-basedJournal of enzyme inhibition and medicinal chemistry · 2023Article
- Multiple machine learning methods aided virtual screening of NaJournal of cellular and molecular medicine · 2023Article
- Prediction of activity and selectivity profiles of human Carbonic Anhydrase inhibitors using machine learning classification models.Journal of cheminformatics · 2021Article
- Incorporating structural similarity into a scoring function to enhance the prediction of binding affinities.Journal of cheminformatics · 2021Article
- Predicting Isoform-Selective Carbonic Anhydrase Inhibitors via Machine Learning and Rationalizing Structural Features Important for Selectivity.ACS omega · 2021Article
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5 authors.
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Abstract
The selectivity for a specific human Carbonic Anhydrase (hCA) isoform is an important property a hCA inhibitor (CAI) should be endowed with, in order to constitute a valuable therapeutic tool for the treatment of a desired pathology. In this context, we developed a chemoinformatic platform that allows the analysis of the structure and selectivity profile of known CAIs reported in literature, with the aim of identifying structural motifs connected to ligand selectivity, thus providing useful guidelines for the design of novel ligands selective for the desired hCA isoform. The platform is able to perform ultrafast structure and selectivity analyses through ligand fingerprint similarity, with no need of structural information about the target receptor and ligands' binding mode. It is easily accessible to the non-expert user through the implementation of a KNIME Analytic Platform workflow and could be extended to analyze the selectivity profile of known ligands of different target proteins.
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