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  • LiSiCA : a software for ligand-based virtual screening and its application for the discovery of butyrylcholinesterase inhibitors
    Lešnik, Samo ...
    We developed LiSiCA (Ligand Similarity using Clique Algorithm) - ligand-based virtual screening software that uses a fast maximum clique algorithm to find two- and three-dimensional similarities ... between pairs of molecules and appliedit to the discovery of novel potent butyrylcholinesterase inhibitors. LiSiCA, which runs in parallel on multiple processor cores, was successfully tested on the Database of Useful Decoys - Enhanced, to evaluate its ability todiscriminate active molecules from decoys. We then applied LiSiCA for the discovery of novel inhibitors of human butyrylcholinesterase, a promising anti-Alzheimer target, using a known inhibitor as the reference compound. We demonstrated that LiSiCA is capable of finding potent nanomolar inhibitors, whose scaffolds differed from the reference compound, thus proving its abilityfor scaffold hopping and usefulness in drug discovery.
    Source: Journal of chemical information and modeling. - ISSN 1549-9596 (Vol. 55, iss. 8, 2015, str. 1521-1528)
    Type of material - article, component part ; adult, serious
    Publish date - 2015
    Language - english
    COBISS.SI-ID - 3893361

    Link(s):

    http://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00136
    DOI

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