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
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی (عمومی)
پیش نمایش صفحه اول مقاله

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
Journal: Chinese Chemical Letters - Volume 22, Issue 9, September 2011, Pages 1130-1134
نویسندگان
Tao Lu, Yuan Yuan Qiao, Pan Wen Shen,