QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction

Abstract Affinity fingerprints report the activity of small molecules across a set of assays, and thus permit to gather information about the bioactivities of structurally dissimilar compounds, where models based on chemical structure alone are often limited, and model complex biological endpoints,...

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Bibliographic Details
Main Authors: Isidro Cortés-Ciriano, Ctibor Škuta, Andreas Bender, Daniel Svozil
Format: Article
Language:English
Published: BMC 2020-06-01
Series:Journal of Cheminformatics
Subjects:
Online Access:http://link.springer.com/article/10.1186/s13321-020-00444-5

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