The ICM-Pro + VLS software has undergone significant updates and improvements in its built-in functionalities for modeling, docking, GUI, and visualization. These enhancements include pre-built
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
An interesting alternative to hash-based folding on arXiv. https://arxiv.org/abs/2403.17954 Code is on GitHub https://github.com/MarkusFerdinandDablander/ECFP-substructure-pooling-Sort-and-Slice
Version 12.6.0 is a feature update for ChemDoodle 2D. Included are new features for EPS file output, new keyboard and tool actions familiar to experienced
There have been a number of updates to Rowan largely based on feedback from users. Rowan is a software platform that makes it possible to run
The Amsterdam Modeling Suite 2024 has just been released. The Amsterdam Modeling Suite is used by researchers in all areas of chemistry, materials science, and
When AlphaFold was originally published by Google/Deepmind it was a step change in predicting protein 3D structures and it sparked an upsurge in activity around
rdEditor is a simple RDKit molecule editor GUI using PySide2. Code is on GitHub https://github.com/EBjerrum/rdeditor?tab=readme-ov-file The paper is on chemrxiv https://chemrxiv.org/engage/chemrxiv/article-details/65e6dcfa9138d23161b2979c
This looks very useful for anyone having to process multiple molecules, I particularly like the error processing! The open-source package scikit-learn provides various machine learning
Interesting paper on Biorxiv https://www.biorxiv.org/content/10.1101/2023.09.27.559736v1.full.pdf We propose a method dedicated to finding antibodies in cryo-EM densities : CrAI. This machine learning method leverages the conserved structure
(1) Added TeraChem support last week, meaning you can now run GPU-accelerated DFT calculations. (Read more about TeraChem + Rowan here.) (2) Rowan now has tautomer + conformer