کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10592529 | 981794 | 2012 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
In silico binding free energy predictability with Ï-Ï interaction energy-augmented scoring function: Benzimidazole Raf inhibitors as a case study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: In silico binding free energy predictability with Ï-Ï interaction energy-augmented scoring function: Benzimidazole Raf inhibitors as a case study In silico binding free energy predictability with Ï-Ï interaction energy-augmented scoring function: Benzimidazole Raf inhibitors as a case study](/preview/png/10592529.png)
چکیده انگلیسی
The ability to estimate binding affinities of ligands precisely is of paramount importance in designing drugs. Docking programs are used primarily to predict the binding mode of ligands to receptors. However, current scoring functions as used in docking programs are not reliable enough to predict binding affinities of ligands without any further calculations. In the present study, we investigate the usefulness of adding Ï-Ï interaction energies between ring groups of residues and ligands to the scoring function for docking. It is found that such addition helps ranking ligand activities more correctly. LMP2 calculation is used to measure Ï-Ï interaction energies between ring groups. The result of this simple addition shows possibility of Ï-Ï interaction generalization in scoring functions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 22, Issue 9, 1 May 2012, Pages 3278-3283
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 22, Issue 9, 1 May 2012, Pages 3278-3283
نویسندگان
Jae Yoon Chung, Seung Joo Cho, Art E. Cho, Jung-Mi Hah,