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    ARTICLE

    Ligand Based Virtual Screening of Molecular Compounds in Drug Discovery Using GCAN Fingerprint and Ensemble Machine Learning Algorithm

    R. Ani1,*, O. S. Deepa2, B. R. Manju1

    Computer Systems Science and Engineering, Vol.47, No.3, pp. 3033-3048, 2023, DOI:10.32604/csse.2023.033807 - 09 November 2023

    Abstract The drug development process takes a long time since it requires sorting through a large number of inactive compounds from a large collection of compounds chosen for study and choosing just the most pertinent compounds that can bind to a disease protein. The use of virtual screening in pharmaceutical research is growing in popularity. During the early phases of medication research and development, it is crucial. Chemical compound searches are now more narrowly targeted. Because the databases contain more and more ligands, this method needs to be quick and exact. Neural network fingerprints were created… More >

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