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
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
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
Great to hear about the release of BioSimSpace and sire 2023.4.0. New features in sire include support for running alchemical relative free energy calculations directly
StarDrop is now available in the cloud via Amazon Web Services (AWS). This means that we’re now able to provide the StarDrop software as a
2023_09_1 (Q3 2023) Release https://github.com/rdkit/rdkit/releases/tag/Release_2023_09_1 Highlights Plus lots of other changes and enhancements
I just want to mention some upcoming ChemSpider webinars Chemistry data is constantly evolving. We know you need to keep up with developments to elevate
Software for Chemistry and Materials (SCM) are the developers of the Amsterdam Modeling Suite a very highly regarded computational suite used by academic and industrial
Whilst there are a number of proprietary applications for virtual screening there are few open-source alternatives. Whilst most of the functionality needed is available in