Pharmacophore Modeling Using Site-Identification by Ligand Competitive Saturation (SILCS) with Multiple Probe Molecules
نویسندگان
چکیده
منابع مشابه
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Fragment-based drug discovery using NMR and x-ray crystallographic methods has proven utility but also non-trivial time, materials, and labor costs. Current computational fragment-based approaches circumvent these issues but suffer from limited representations of protein flexibility and solvation effects, leading to difficulties with rigorous ranking of fragment affinities. To overcome these li...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2015
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci500691p