Molecular Design

JULY 18, 2023

I actually believe that drug design tools that are being described as AI-based are potentially very useful in drug discovery. For example, I’d expect natural language processing capability to enable drug discovery scientists to access relevant information without even having to ask questions.

Drugs 82

Drugs Screening Hits 82

Practical Cheminformatics

AUGUST 3, 2023

Most papers describing new methods for machine learning (ML) in drug discovery report some sort of benchmark comparing their algorithm and/or molecular representation with the current state of the art. Recent blog posts from Greg Landrum examined the impact of combining IC50 and Ki data from different assays.

Drugs 91

Drugs Biochemical Assays Metabolic Stability Screening Hits 91

Molecular Design

OCTOBER 14, 2018

One observation that I would make about modern drug discovery is that fact and opinion often become entangled to the extent that those who express (and seek to influence) opinions are no longer capable of distinguishing what they know from what they believe.

Screening Hits 52

Screening Hits FDA Approval Drugs FDA 52