Practical Cheminformatics

MARCH 28, 2022

Anyway, I used a method similar to the one described in this blog post , which exploits the AllChem.AssignBondOrdersFromTemplate method in the RDKit. Cluster the fragment structures Readers of this blog probably know about my fondness for Self-Organizing Maps (SOMs), which I wrote about here and here.

Fragment Screening 52

Fragment Screening Screening Hits 52

Molecular Design

JULY 18, 2023

Trying to deal with the diverse hype of AI-based drug design in a single blog post is likely to send any blogger on a one-way trip to the funny farm so I’ll narrow the focus a bit. Specifically, I’ll be trying to understand the meaning of the term “AI-designed drug”.

Drugs 82

Drugs Screening Hits 82

Molecular Design

JANUARY 2, 2023

First, structural alerts derived from analysis of screening hits (defined as responses that exceed a threshold when assayed at a particular concentration) are not necessarily useful for assessing higher affinity compounds for which concentration responses have been determined.

Screening Hits 40

Screening Hits 40

Practical Cheminformatics

AUGUST 3, 2023

Recent blog posts from Greg Landrum examined the impact of combining IC50 and Ki data from different assays. 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. 200nM is an odd choice for an activity cutoff.

Drugs 93

Drugs Biochemical Assays Metabolic Stability Screening Hits 93

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. It's now time to examine what SYI has to to say and singlet oxygen is as good a place as any to start from.

Screening Hits 52

Screening Hits FDA Approval Drugs FDA 52