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.
Year: 2026
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
A rather different post. I’m the owner of a pair of Powerbeats Pro that I’ve used while exercising for a couple of years. Recently the
SpaceLightN is a command line tool from Prof. Rarey (University of Hamburg) for similarity-based virtual screening in large combinatorial fragment spaces. It utilizes well-known fingerprints
This looks like an amazing opportunity. Apply to lead a strategic research lab dedicated to advancing the UK’s position in fundamental artificial intelligence (AI) development.
I’ve updated the Fortran on a Mac page https://macinchem.org/fortran-on-a-mac/ Now includes gcc-15.2-mx-bin.tar.gz, gfortran-15.2-mx-bin.tar.gz (gfortran only), updated Jan 2026 (Tahoe — Apple Silicon).
An interesting web app that fetches ChEMBL bioactivity data for a target (via UniProt ID), computes molecular descriptors, and trains a simple predictive model (regression, with