Cryo-EM structures are sometimes modest resolution which can be an issue for small molecule docking. ChemEM is a software package for docking small molecules into
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 know a few folks have been using this, good to see this publication DOI. Chemprop implements the D-MPNN architecture and offers simple, easy, and
UCSF ChimeraX version 1.7 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
An early Christmas present, https://www.openbiosim.org/biosimspace-and-sire-2023-5-0-released/ We are delighted to release BioSimSpace and sire 2023.5.0. New features in sire include optimisations to speed up alchemical free
Recently updated https://github.com/scanberg/viamd VIAMD is an interactive analysis tool for molecular dynamics (MD) written in C/C++. VIAMD is developed in collaboration with the Department for
You can download a beta version of Chemcraft here https://chemcraftprog.com/MacVersion.html Since this is not yet an Apple certified application read the installation instructions. Chemcraft is
REINVENT is a molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design, molecule optimization, and other small molecule design tasks. At
SDF Pro enables chemists to upload, organise, and integrate chemical and biological data at scale. With the ability to import and manage millions of data records
As virtual libraries get ever larger the challenges of virtual screening get larger. Whilst docking into a target protein is a very popular and successful
The updated version of ChemDoodle 3D v7.2 includes advanced symmetry analysis features for finite sets of atoms and small molecules. A new widget is provided