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
Tag: cheminformatics
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 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
I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.
39,000 previously proprietary high-throughput experimentation (HTE) reactions include alkylations, carbonylations, hydrogenations, amide couplings, and cross-coupling reactions catalysed by Pd, Rh, Ni and Cu have been
The International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate
The publication describing lwreg is now available. Here, we present lwreg, a lightweight, yet flexible chemical registration system supporting the capture of both two-dimensional molecular
I first mentioned this utility back in March and I’ve been using it since then and I have to say I find it invaluable. Clipboard-to-SMILES-Converter