When making selections from large datasets it is worth mentioning that as datasets get larger a simple random selection is often the best (and quickest)
Tag: cheminformatics
A recent paper described Boltz-1: Democratizing Biomolecular Interaction Modeling https://www.biorxiv.org/content/10.1101/2024.11.19.624167v2 Boltz-1, an open-source deep learning model incorporating innovations in model architecture, speed optimization, and data processing
Just got this email On Tue, Jul 8, 2025, 10:13 PM Jan Labanowski jasienku|a|gmail.com <owner-chemistry..ccl.net> wrote: Dear CCL Subscribers, CCL Closure With some melancholic feelings I need
A recent paper described Boltz-1: Democratizing Biomolecular Interaction Modeling https://www.biorxiv.org/content/10.1101/2024.11.19.624167v2 Boltz-1, an open-source deep learning model incorporating innovations in model architecture, speed optimization, and data
Open Molecules 2025 (OMol25), a large-scale dataset composed of more than 100 million density functional theory (DFT) calculations at the ωB97M-V/def2-TZVPD level of theory, representing billions
I recently came across the Datagrok platform, whilst it is a data agnostic platform they have a very nice YouTube video covering Cheminformatics. There are
Version 11.0.0 of the ChemDoodle Web Components completes the full removal of jQuery and jQuery UI. All UI elements (buttons, dialogs, etc.) are now built
Sometimes when you import a dataset into a Vortex workspace the default display can be not ideal. For example I imported this CDK7 dataset from
As a chemist reaction prediction has always been of interest, and I’ve been following the series of articles by Alex Clark with interest. There are
If you have been trying to access patent data via SureChEMBL recently you will be very aware that the team have been struggling to provide