Hydrogen bonds are critical for many aspects of chemistry and biology, from the physicochemical properties of molecules, binding affinity, membrane permeability and more. However, prediction
Category: Macinchem Blog
The blog for the website
BMCS are hosting an exciting “Conformational Design in Drug Discovery” conference at the AstraZeneca DISC in Cambridge, UK on March 3, 2025. Abstract submission deadline
A very nice review of generative models for molecular design from Morgan Thomas. https://cheminformantics.blogspot.com/2024/12/structure-aware-generative-molecular.html Includes Jupyter notebooks for data and analysis.
Whilst Apple’s emulation later Rosetta2 that allows X86_64 applications to run on Apple Silicon this is not ideal especially for computationally intensive tasks. The latest
The CICAG Newsletter, which had its origins in the 1990s (when CICAG was two groups, the ‘Chemical Information Group’ and the ‘Computer Applications Subject Group’).
An interesting publication, using the IUPAC rules for naming compounds can be a challenge for for complex systems. This paper describes a transformer-based model https://doi.org/10.1186/s13321-024-00941-x
UCSF ChimeraX version 1.9 has been released! ChimeraX includes user documentation and is free for noncommercial use.Download for Windows, Linux, and MacOS from:https://www.rbvi.ucsf.edu/chimerax/download.html Updates since
AlvaDesc v3.0.0 has been updated, it has a few new features but for Mac users it is now fully compatible with Apple Silicon!! AlvaDesc is
A reader asks about running VMD and installing Gromacs on M4 Macs. I don’t use either application and looking on the VMD website there is
A really interesting preprint caught my attention from Connor Coley’s group at MIT. ShEPhERD diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design https://arxiv.org/abs/2411.04130v1 …