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
Tag: compchem
The release notes are here: https://www.scm.com/ams2025, and you can try for yourself (https://www.scm.com/free-trial/)
AmberTools25 (released on April 30, 2025) consists of the following major codes: AmberTools25 is available via conda https://ambermd.org/GetAmber.php#ambertools
I’ve written a comparison of various clustering tools including BitBirch. A recent preprint [DOI] has illustrated BitBIRCH Clustering Refinement Strategies. In this Application Note we
Programme A Day in the Life of a Chief Data Science Officer: Making Data-Driven Decisions in Drug Discovery Layla Hosseini-Gerami, Ignota Labs https://www.ignotalabs.ai Targeting the
Rowan is a software platform that makes it possible to run high-level quantum chemical calculations through a web interface. In general, running quantum chemical calculations
GROMACS 2024.5 has been released. The full release notes are available here https://manual.gromacs.org/documentation/current/release-notes/2024/2024.5.html GROMACS can be compiled on any platform with ANSI C99 and C++17
Hydrogen bonds are critical for many aspects of chemistry and biology, from the physicochemical properties of molecules, binding affinity, membrane permeability and more. However, prediction
BMCS are hosting an exciting “Conformational Design in Drug Discovery” conference at the AstraZeneca DISC in Cambridge, UK on March 3, 2025. Abstract submission deadline
The CICAG Newsletter, which had its origins in the 1990s (when CICAG was two groups, the ‘Chemical Information Group’ and the ‘Computer Applications Subject Group’).