Search Results for author: Vijay Shahani

Found 1 papers, 0 papers with code

Predicting drug properties with parameter-free machine learning: Pareto-Optimal Embedded Modeling (POEM)

no code implementations11 Feb 2020 Andrew E. Brereton, Stephen MacKinnon, Zhaleh Safikhani, Shawn Reeves, Sana Alwash, Vijay Shahani, Andreas Windemuth

The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) of small molecules from their molecular structure is a central problem in medicinal chemistry with great practical importance in drug discovery.

BIG-bench Machine Learning Drug Discovery

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