Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries
Author:
Affiliation:
1. Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States
2. London Business School, Regent’s Park, London NW1 4SA, U.K.
Funder
Defense Advanced Research Projects Agency
MIT Machine Learning for Pharmaceutical Discovery and Synthesis Consortium
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c01032
Reference31 articles.
1. Small-molecule discovery from DNA-encoded chemical libraries
2. Design, synthesis and selection of DNA-encoded small-molecule libraries
3. Selecting, Acquiring, and Using Small Molecule Libraries for High‐Throughput Screening
4. Challenges in the Discovery of Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors
5. Structure-Based Design of Inhibitors Selective for Human Proteasome β2c or β2i Subunits
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