A multi-reference poly-conformational method for in silico design, optimization, and repositioning of pharmaceutical compounds illustrated for selected SARS-CoV-2 ligands
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DOI: 10.7717/peerj.14252
Abstract: Background This work presents a novel computational multi-reference poly-conformational algorithm for design, optimization, and repositioning of pharmaceutical compounds. Methods The algorithm searches for candidates by comparing similarities between conformers of the same compound and identifies… read more here.
Keywords: multi reference; poly conformational; reference; reference poly ... See more keywords