Profiling and analysis of chemical compounds using pointwise mutual information

Profiling and analysis of chemical compounds using pointwise mutual information

Abstract Pointwise mutual information (PMI) is a measure of association used in information theory. In this paper, PMI is used to characterize several publicly available databases (DrugBank, ChEMBL, PubChem and ZINC) in terms of association strength between compound structural features resulting in...

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Bibliographic Details
Main Authors: I. Čmelo, M. Voršilák, D. Svozil
Format: Article
Language:English
Published: BMC 2021-01-01
Series:Journal of Cheminformatics
Subjects:
Hashed fingerprint
Structural key
Information theory
Pointwise mutual information
Synthetic accessibility
Online Access:https://doi.org/10.1186/s13321-020-00483-y

Internet

https://doi.org/10.1186/s13321-020-00483-y

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