Automated docking with protein flexibility in the design of femtomolar "click chemistry" inhibitors of acetylcholinesterase.

Morris, Garrett M; Green, Luke G; Radic, Zoran; Taylor, Palmer; Sharpless, K Barry; Olson, Arthur J; Grynszpan, Flavio

Morris, Garrett M; Green, Luke G; Radic, Zoran; Taylor, Palmer; Sharpless, K Barry; Olson, Arthur J; Grynszpan, Flavio.

Affiliation

Morris GM; Crysalin, Ltd., Cherwell Innovation Center, 77 Heyford Park, Upper Heyford, Oxfordshire, OX25 5HD, UK.

J Chem Inf Model ; 53(4): 898-906, 2013 Apr 22.

Article in En | MEDLINE | ID: mdl-23451944

Subject(s)

Acetylcholinesterase/chemistry; Cholinesterase Inhibitors/chemistry; Drug Design; Molecular Docking Simulation; Small Molecule Libraries/chemistry; Software; Binding Sites; Click Chemistry; Computer-Aided Design; Humans; Ligands; Protein Binding; Protein Interaction Domains and Motifs

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Acetylcholinesterase / Software / Drug Design / Cholinesterase Inhibitors / Small Molecule Libraries / Molecular Docking Simulation Type of study: Prognostic_studies Limits: Humans Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2013 Type: Article Affiliation country: United kingdom

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