Explainable Machine Learning for Property Predictions in Compound Optimization-Reference-Cited by-同舟云学术

Explainable Machine Learning for Property Predictions in Compound Optimization

Published:2021-12-13 Issue:24 Volume:64 Page:17744-17752
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Rodríguez-Pérez Raquel¹²,Bajorath Jürgen¹^ORCID

Affiliation:

1. Department of Life Science Informatics and Data Science, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 6, D-53115 Bonn, Germany

2. Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002 Basel, Switzerland

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.1c01789

Reference73 articles.

1. Machine learning in chemoinformatics and drug discovery

2. The rise of deep learning in drug discovery

3. Machine Learning Methods for Property Prediction in Chemoinformatics: Quo Vadis?

4. Molecular representations in AI-driven drug discovery: a review and practical guide

5. Exploiting machine learning for end-to-end drug discovery and development

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