کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1254764 971390 2011 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular path for ligand search
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Molecular path for ligand search
چکیده انگلیسی
A ligand is a small molecule bind to several residues of a receptor. We adapt the concept of molecular path for effective ligand search with its contacting residues. Additionally, we allow wild type definitions on atoms and bonds of molecular paths for fuzzy algorithms on structural match. We choose hydrogen bond interactions to characterize the binding mode of a ligand by several proper molecular paths and use them to query the deposited ligands in PDBe that interact with their residues in the same way. Expression of molecular path and format of database entries are described with examples. Our molecular path provides a new approach to explore the ligand-receptor interactions and to provide structural framework reference on new ligand design.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chinese Chemical Letters - Volume 22, Issue 9, September 2011, Pages 1130-1134
نویسندگان
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