2017, FDA Approval and Metabolic Stability

We Need Better Benchmarks for Machine Learning in Drug Discovery

Practical Cheminformatics

AUGUST 3, 2023

Many papers I’ve read recently use the MoleculeNet dataset, released by the Pande group at Stanford in 2017, as the “standard” benchmark. Clintox – This dataset consists of 1483 SMILES strings and two binary labels indicating whether a molecule is an FDA-approved drug and whether a toxicity outcome has been reported.

Drugs

Drugs Biochemical Assays Metabolic Stability Screening Hits

Obstacles and innovations of macrocyclic drug development

Drug Target Review

JANUARY 16, 2025

Food and Drug Administration (FDA) approved drugs, macrocycles are used to combat a range of diseases, including cancer, viral, fungal and bacterial infections, neurodegenerative and autoimmune diseases. Biochemical Journal , 474(7):11091125, 2017. Cyclic Peptide Design, Chapter 2: Strategies to Enhance Metabolic Stabilities.

Drug Development

Drug Development Small Molecule Drugs FDA Approval

Drug Discovery Digest

We Need Better Benchmarks for Machine Learning in Drug Discovery

Obstacles and innovations of macrocyclic drug development

Webinars

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