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
Year: 2026
OpenFold3-preview is a biomolecular structure prediction model aiming to be a bitwise reproduction of DeepMind’sAlphaFold3, developed by the AlQuraishi Lab at Columbia University and the
ChemeleonSMD distills the CheMeleon pretrained Directed Message Passing Neural Network (DMPNN) into a SCORE-style architecture running natively on MLX. The SCORE Euler skip connection replaces ChemProp’s hard-overwrite message passing
The Protein Data Bank is an invaluable resource for protein structural information. As well as being a resource used by structural biologists, medicinal chemists and
Recently a guest post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses CUDA. A recent post no describes a port of the nvMolKit (CUDA) molecular clustering
In 2020 as a result of lockdown I was asked to help create a course for MRes students as an introduction to computer-aided drug design.
AI/ML have reignited our thoughts on how we represent chemical structures and so it is very timely that we have a conference on Structural Representation.
Just got this message. We’re happy to announce the release of macOS-native MOE 2024.0604 for macOS Tahoe, also compatible with Big Sur and later versions
This might be of interest to Fortran users. https://github.com/Homebrew/homebrew-core/issues/201635#issuecomment-3977547676
t-distributed stochastic neighbor embedding (t-SNE) is a statistical method for visualizing high-dimensional data by giving each datapoint a location in a two or three-dimensional map. Whilst there are