The next OpenADMET blind challenge focuses on predicting human Pregnane-X Receptor (hPXR) induction. The pregnane X receptor (hPXR) is the major determinant of CYP3A gene regulation by
Tag: ADME
Prediction of the metabolism of small molecules is very challenging and so having a variety of different tools is always useful. I’ve previously written Vortex
OpenADMET have just announced the ExpansionRx-OpenADMET blind challenge in partnership with Expansion Therapeutics. Expansion Therapeutics have decided to make all the ADMET publicly available. “We
Drug-induced liver injury (DILI) is a significant concern in drug discovery, in particular because it might only be observed late in large clinical studies, after
TabPFN is a foundation model trained on around 130,000,000 synthetically generated datasets that mimic “real world” tabular data. These datasets sampled dataset size and number
I’ve been interacting with Molecular Forecaster https://molecularforecaster.com and they have a number of very cool technologies to provide scientists with desktop tools for drug discovery. One of
Whilst much computational work is undertaken to support, library design, virtual screening, hit selection and affinity optimisation the reality is that the most challenging issues
Whilst much computational work is undertaken to support, library design, virtual screening, hit selection and affinity optimisation the reality is that the most challenging issues
A recent publication described CypReact: A Software Tool for in Silico Reactant Prediction for Human Cytochrome P450 Enzymes DOI. There are a number of tools that
A recent publication described “The Blood–Brain Barrier (BBB) Score” DOI a scoring function to determine the likelihood of a molecule being brain penetrant. The blood–brain barrier (BBB)