Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that
Author: chris
The next Hot Topics online meeting Thursday 21st November, 2024 (UK afternoon). The role of laboratory automation in pharmaceutical research and development is continually expanding,
You are cordially invited to our next Cambridge Cheminformatics Meeting (as well as all future ones), which we have run for 10+ years now, usually
The integrated molecular design platform MOE 2024.06 has been released. New features include: * Capture – Document and Share Design Sessions * Pharmacophore-guided High-throughput Biologics Virtual
The main additions to chemfp 4.2 are: Chemfp supports macOS but pre-compiled macOS distributions are not available. Detailed instructions for building from source are available
Flare V9 is now released, bringing exciting updates, including full integration of Spark™, Cresset’s bioisostere replacement solution. New and enhanced scientific features in Flare include
The key to building any AI/ML models is data quality, this pipeline [DOI] built on widely used open-source Python package matchms. It covers a number
ORCA 6.0 was released to the public on July 25th, 2024. ORCA is a powerful and versatile quantum chemistry software package, primarily developed by the
Another fantastic edition, available on the CIICAG website https://rsccicag.org/index_htm_files/CICAG%20Newsletter%20Summer%202024%20FINAL.pdf ContentsChemical Information and Computer Applications Group Chair’s ReportRSC PrizesCICAG Committee Members Awarded RSC PrizesCICAG Planned and
I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.