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
Category: Science Apps
Finding scientific applications has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I’ve created a database listing applications that I knew about
I just noticed that the Compound Lookup extensions have been downloaded over 100 times (Safari + Chrome) and I’ve received some positive feedback.. I’m delighted
QupKake predicts micro-pKa values with GFN2-xTB plus graph neural networks. Its README targets Linux. On an Apple Silicon Mac the obvious routes all fail: This
This a Google Chrome Extension, it allows you so select a drug name in a web page (for example), right-click and from the dropdown menu
This a Safari Extension, it allows you so select a drug name in a web page (for example), right-click and from the dropdown menu there
mlxmolkit is a GPU-accelerated molecular toolkit using MLX on Apple Silicon, it is a port of nvMolKit that uses Cuda. It now includes Area What
ChemDoodle 2D has been updated. The main focus is expanded support for inorganic compounds and complexes, including haptic bonds and multi-center attachments, their use in
There are a number of chemical drawing packages around that range from lightweight apps for providing structure input to database searches to large fully features
This looks very useful. dock-postprocess is an open-source structure-based drug design toolkit for standardizing docking results and carrying them through restrained OpenMM minimization, pose QC, protein-ligand
I had a couple of issues installing the PXR model from OpenAMET on my Apple Silicon Mac (https://huggingface.co/openadmet/pxr-chemeleon-baseline) so I thought I’d post what I