A general approach for retrosynthetic molecular core analysis

A general approach for retrosynthetic molecular core analysis

Abstract Scaffold analysis of compound data sets has reemerged as a chemically interpretable alternative to machine learning for chemical space and structure–activity relationships analysis. In this context, analog series-based scaffolds (ASBS) are synthetically relevant core structures that represe...

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Bibliographic Details
Main Authors: J. Jesús Naveja, B. Angélica Pilón-Jiménez, Jürgen Bajorath, José L. Medina-Franco
Format: Article
Language:English
Published: BMC 2019-09-01
Series:Journal of Cheminformatics
Subjects:
Analog series-based scaffold
Analog searching
Core structure–property relationships (CSPR)
RECAP
Scaffold
Virtual screening
Online Access:http://link.springer.com/article/10.1186/s13321-019-0380-5

Internet

http://link.springer.com/article/10.1186/s13321-019-0380-5

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