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Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations

ABSTRACT: Pharmacophore modeling is a widely used technique in computer-aided drug discovery. Structure-based pharmacophore models of a ligand in complex with a protein have proven to be useful for supporting in silico hit discovery, hit to lead expansion, and lead optimization. As a structure-based...

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Bibliografiset tiedot
Julkaisussa:Monatsh Chem
Päätekijät: Wieder, Marcus, Perricone, Ugo, Seidel, Thomas, Boresch, Stefan, Langer, Thierry
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: Springer Vienna 2016
Aiheet:
Linkit:https://ncbi.nlm.nih.gov/pmc/articles/PMC4785218/
https://ncbi.nlm.nih.gov/pubmed/27069282
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00706-016-1674-1
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