DrugBank

OCTOBER 17, 2024

By utilizing high-resolution protein structures obtained through X-ray crystallography, researchers could design small molecules that potently inhibit the SARS-CoV-2 main protease, a key enzyme essential for viral replication. These complex molecules require precise engineering to ensure optimal efficacy and safety.

Drug Development 63

Drug Development Metabolic Stability Clinical Trials Drugs 63

Drug Target Review

JUNE 12, 2023

The current version of Chemistry42 uses over 40 generative models, including generative autoencoders and generative adversarial networks as well as both structure-based and ligand-based drug design to generate and optimise de novo small molecules. The novel molecules were further ranked based on their ADME and selectivity profiles.

Metabolic Stability 92

Metabolic Stability Clinical Trials Small Molecule Pharmacokinetics 92

Metabolite Tales Blog

MAY 12, 2023

In 2022, fewer of the 19 newly FDA approved small molecule drugs contained F atoms (adagrasib, lenacapavir, oteseconazole, vonoprazan), but this was followed by 3 more approvals of F-containing drugs in the first quarter of 2023 alone (pirtobrutinib, omaveloxolone, leniolisib).

Drugs 52

Drugs Small Molecule Metabolic Stability FDA Approval 52

Metabolite Tales Blog

APRIL 4, 2023

Metabolism of 2022 FDA approved small molecule drugs part 2 Mixing it Up By Julia Shanu-Wilson In Part 1 of this topic we looked at metabolism of the small molecule drugs approved by the FDA in 2022 that were mediated by CYP3A4. We hope it was a useful two-parter! We’re looking forward to the next crop!

Small Molecule 52

Small Molecule FDA Approval FDA Drugs 52

Metabolite Tales Blog

DECEMBER 13, 2023

N -glucuronidation: the human element By Julia Shanu-Wilson In our last blog of the year, we look at why N -glucuronidation of drugs is important in human drug metabolism. Glucuronidation is the most common phase II reaction observed in the metabolism of drugs in humans.

Small Molecule 59

Small Molecule Metabolic Stability Treatment Pharmacokinetics 59

Practical Cheminformatics

JANUARY 2, 2024

In a brief section entitled “Predicting Protein-Small Molecule Complexes”, the authors mention their efforts to generate structures of bound non-covalent and covalent small molecule ligands. from the deposited model.

Drugs 144

Drugs Packaging Small Molecule Metabolic Stability 144