“DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

“DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

Abstract The conversion of chemical structures into computer-readable descriptors, able to capture key structural aspects, is of pivotal importance in the field of cheminformatics and computer-aided drug design. Molecular fingerprints represent a widely employed class of descriptors; however, their...

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Bibliographic Details
Main Authors: Candida Manelfi, Valerio Tazzari, Filippo Lunghini, Carmen Cerchia, Anna Fava, Alessandro Pedretti, Pieter F. W. Stouten, Giulio Vistoli, Andrea Rosario Beccari
Format: Article
Language:English
Published: BMC 2024-02-01
Series:Journal of Cheminformatics
Subjects:
Chemical space
SMARTS
Chemical pattern search
Scaffold analysis
Machine learning
Artificial intelligence
Online Access:https://doi.org/10.1186/s13321-024-00813-4

Internet

https://doi.org/10.1186/s13321-024-00813-4

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