Drug Target Review

SEPTEMBER 20, 2023

“AI will not replace drug discovery scientists, but drug discovery scientists who use AI will replace those who don’t” – comment during EFMC meeting 2018 Progressing a drug molecule from concept to commercialisation typically takes 10-15 years and has high associated costs of up to $2 billion per launched drug, if all failures are factored in.

Drugs 105

Drugs Metabolic Stability Computational Chemistry Pharmaceuticals 105

Metabolite Tales Blog

DECEMBER 13, 2023

To curb glucuronidation at that position a gem-dimethyl group was incorporated which not only boosted metabolic stability, but also resulted in increased potency of the final lead compound. Figure 4: Optimisation of an IDO1 inhibitor incorporating installation of a gem-dimethyl group to control glucuronidation of a key hydroxyl group.

Small Molecule 59

Small Molecule Metabolic Stability Treatment Pharmacokinetics 59

Metabolite Tales Blog

MAY 12, 2023

This was surprising given that replacement of a phenyl with a pyrimidine and fluorination of aryl or heteroaryl rings are techniques often used to increase metabolic stability. Journal of Medicinal Chemistry 2018 61 (23), 10700-10708, [link] [13] Chemical Aspects of Human and Environmental Overload with Fluorine. Elizabeth A.

Drugs 52

Drugs Small Molecule Metabolic Stability FDA Approval 52

Metabolite Tales Blog

MARCH 1, 2023

Bicyclic structures containing five membered rings such as indoles, consisting of a six-membered benzene ring fused to a five-membered pyrrole ring, are also increasingly relevant as growing research fields such as psychedelics make use of these scaffolds, often found in natural products. 2018, 61, 5, 2041–205 [link] 9 ACS Chem.

Metabolic Stability 52

Metabolic Stability Pharmacokinetics Drugs Science 52

Practical Cheminformatics

AUGUST 3, 2023

I wrote more about the problems with this dataset in a Practical Cheminformatics post in 2018. Initially, I would recommend aqueous solubility, membrane permeability, in vitro metabolic stability, and biochemical assays. I have a few ideas. Focus benchmarking efforts on simple, robust, relevant, clearly defined endpoints.

Drugs 94

Drugs Biochemical Assays Metabolic Stability Screening Hits 94