FDA Approval and Screening Hits - Drug Discovery Digest

We Need Better Benchmarks for Machine Learning in Drug Discovery

Practical Cheminformatics

AUGUST 3, 2023

It is quite a bit more potent than the values one finds with screening hits, which typically have IC50s in the single to double-digit µM range. 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

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Molecular Design

OCTOBER 14, 2018

The distinction between Type 1 and and Type 2 behaviors is an important and useful one to make from the perspective of drug discovery scientists who are making decisions as to which screening hits to take forward.

Screening Hits

Screening Hits FDA Approval Drugs FDA

Drug Discovery Digest

We Need Better Benchmarks for Machine Learning in Drug Discovery

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