[AMBER] Of possible interest: Chem Faiss

From: Bill Ross <ross.cgl.ucsf.edu>
Date: Tue, 15 Sep 2020 04:33:28 -0700

I came across this that sounds exciting, 4 months old:

    This project utilizes the vector similarity search functionality
    fromFaiss <http://https//github.com/facebookresearch/faiss>, in
    conjunction with chemical fingerprinting to build a scalable
    similarity search architecture for compounds/molecules. This
    repository also contains an index created from theChEMBL SARS-CoV-2
    compound data
    <http://https//www.ebi.ac.uk/chembl/g/#browse/compounds/filter/_metadata.compound_records.src_id%3A52>,
    available under the sample/ directory of this repository, which you
    can load and use via the pipeline object. TheChem_Faiss_flask.py
    <https://github.com/ritabratamaiti/Chem_Faiss/blob/master/Chem_Faiss_flask.py>demo
    uses the index from the sample/. The data used to create the index
    is stored as molecules.sdf

    *Typical use cases include drug design, finding structural matches
    from a large dataset, and drug-repurposement.*Chem Faiss is an
    experimental tool developed atAIDDT.de <http://aiddt.de/>and
    released under the MIT License.

https://github.com/ritabratamaiti/Chem-Faiss

-- 
Phobrain.com
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Received on Tue Sep 15 2020 - 05:00:02 PDT