Machine Learning ADME Models in Practice: Four Guidelines from a Successful Lead Optimization Case Study
Author:
Affiliation:
1. Inductive Bio, Inc., 550 Vanderbilt Ave, #730, Brooklyn, New York 11238, United States
2. Nested Therapeutics, 1030 Mass Ave, Suite 410, Cambridge, Massachusetts 02138, United States
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acsmedchemlett.4c00290
Reference18 articles.
1. Physicochemical and DMPK In Silico Models: Facilitating Their Use by Medicinal Chemists
2. Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades
3. MoleculeNet: a benchmark for molecular machine learning
4. Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction.
5. Adapting Deep Learning QSPR Models to Specific Drug Discovery Projects
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