Introducing a Chemically Intuitive Core-Substituent Fingerprint Designed to Explore Structural Requirements for Effective Similarity Searching and Machine Learning

Fingerprint (FP) representations of chemical structure continue to be one of the most widely used types of molecular descriptors in chemoinformatics and computational medicinal chemistry. One often distinguishes between two- and three-dimensional (2D and 3D) FPs depending on whether they are derived...

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Detalles Bibliográficos
Autores principales: Janela, Tiago, Takeuchi, Kosuke, Bajorath, Jürgen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9000322/
https://www.ncbi.nlm.nih.gov/pubmed/35408730
http://dx.doi.org/10.3390/molecules27072331

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9000322/
https://www.ncbi.nlm.nih.gov/pubmed/35408730
http://dx.doi.org/10.3390/molecules27072331

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