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Published in 2022 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-1787-8_23
Abstract: Matched Molecular Pair Analysis (MMP) is a very important tool during the lead optimization stage in drug discovery. The usefulness of this tool in the lead optimization stage has been discussed in several peer-reviewed articles.…
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Keywords:
molecular pairs;
molecule;
ideation using;
molecule ideation ... See more keywords
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Published in 2018 at "ACS Omega"
DOI: 10.1021/acsomega.7b01194
Abstract: The prediction of protein–ligand interactions and their corresponding binding free energy is a challenging task in structure-based drug design and related applications. Docking and scoring is broadly used to propose the binding mode and underlying…
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Keywords:
molecular pairs;
scoring functions;
diverse benchmark;
matched molecular ... See more keywords