Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces-Reference-Cited by-同舟云学术

Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces

Author:

Broccatelli Fabio¹,Trager Richard¹,Reutlinger Michael²^ORCID,Karypis George³⁴,Li Mufei⁵^ORCID

Affiliation:

1. Genentech 1 DNA Way South San Francisco California 94080 United States

2. F. Hoffmann-La Roche Ltd. pRED, Pharma Research & Early Development, Roche Innovation Center Basel Grenzacherstrasse 124 4070 Basel Switzerland

3. AWS AI East Palo Alto California 94303 United States

4. Department of Computer Science and Engineering University of Minnesota 4-192 KHKH, 200 Union St SE Minnesota 55455 Minneapolis United States

5. AWS Shanghai AI Lab 5F-102, 1901 Huashan Road Shanghai 200030 P. R. China

Publisher

Wiley

Subject

Organic Chemistry,Computer Science Applications,Drug Discovery,Molecular Medicine,Structural Biology

Link

Reference24 articles.

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