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Machine learning in chemoinformatics and drug discovery

Yu‐Chen Lo, Stefano Rensi, Wen Torng, Russ Biagio Altman • Drug Discovery Today (2018)

Chemoinformatics is an established discipline focusing on extracting, processing and extrapolating meaningful data from chemical structures. With the rapid explosion of chemical 'big' data from HTS and combinatorial synthesis, machine learn...

OPENALEX cc-by DOI: https://doi.org/10.1016/j.drudis.2018.05.010 PMC: 6078794

Machine learning methods in chemoinformatics

John B. O. Mitchell • Wiley Interdisciplinary Reviews Computational Molecular Science (2014)

Machine learning algorithms are generally developed in computer science or adjacent disciplines and find their way into chemical modeling by a process of diffusion. Though particular machine learning methods are popular in chemoinformatics ...

OPENALEX cc-by DOI: https://doi.org/10.1002/wcms.1183 PMC: 4180928