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
Tag: cheminformatics
I’ve started adding a selection of useful applescripts, code can be copied from page or script downloaded. https://macinchem.org/category/applescript/ Applescript Description Print Clipboard This AppleScript prints
This simple script allows you to copy a chemical name to the clipboard and then use the Chemical Identifier Resolver service to get the corresponding
Programme Assessing Conformations of Small Molecules Against the Cambridge Structural Database Patrick McCabe, Cambridge Crystallographic Data Centre https://www.ccdc.cam.ac.uk/ SILVR: Guided Diffusion for Molecule Generation Nicholas
Whilst Excel is widely regarded as ubiquitous I avoid using it for many reasons. In particular, the “helpful” automatic formatting of data. However it sounds
Due to building work at CCDC the date has changed, the meeting will now be 6 December 2023, 4-5.30pm UK time, Hybrid (at the CCDC/via
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
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