Simulated annealing molecular dynamics and ligand-receptor contacts analysis for pharmacophore modeling.
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DOI: 10.4155/fmc-2017-0061
Abstract: AIM Ligand-based pharmacophore modeling requires long list of inhibitors, while pharmacophores based on single ligand-receptor crystallographic structure can be too restricted or promiscuous. METHODOLOGY This prompted us to combine simulated annealing molecular dynamics (SAMD) with… read more here.
Keywords: methodology; receptor contacts; analysis; ligand receptor ... See more keywords