Drug Target Review

JULY 10, 2025

Absorption, distribution, metabolism, excretion and toxicity – collectively known as ADMET – are among the most critical and challenging hurdles in small molecule drug discovery. For example, the platform may predict a 75 percent likelihood that a molecule will face metabolic stability issues.

Metabolic Stability

DrugBank

OCTOBER 17, 2024

By harnessing the vast amounts of data generated throughout the development pipeline, pharmaceutical companies can accelerate the discovery of novel therapies, optimize clinical trial design, enhance drug safety monitoring, and deliver personalized medicine, ultimately improving patient outcomes and transforming the future of healthcare.

Drug Development

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

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. Similar issues can impact datasets used for QSAR or ADME modeling.

Drugs

Metabolite Tales Blog

MAY 12, 2023

Now >20% of all commercialised medicines in the pharmaceutical industry contain a fluorine atom [2]. Even newer from the pharma benches are 12 small molecule drugs highlighted by Chris de Savi [4], whose structures were first disclosed at the ACS and AACR meetings in Q1 2023. Benjamin M. Airaksinen.

Drugs

Drug Target Review

JANUARY 16, 2025

Traditionally, drug discovery has focused on small-molecule therapeutics, typically with a molecular weight of less than 500 Daltons. 2 Typically, small-molecule drugs target active sites buried inside proteins. What are macrocycles and why are they interesting for drug discovery?

Drug Development