mmpdb 3.0, released May 2023, merged three development tracks: – create and query 1-cut med chem transformations as described in Awale et al., The Playbooks
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
BBEdit is my favourite text editor, of lost count of the times I’ve used it to “Zap Gremlins” to remove non-Ascii characters that were invisible
Pistachio is a reaction dataset and interface providing loading, querying, and analytics of chemical reactions. The reaction data has been obtained from an ELN export,
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
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