کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1180251 1491571 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Parametrization of a specific free energy function for automated docking against RNA targets using neural networks
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Parametrization of a specific free energy function for automated docking against RNA targets using neural networks
چکیده انگلیسی

A set of 8 RNA–drug complexes was extracted from the NDB database and used to determine new parameters of the empirical free energy model implemented in Autodock software. 248 docking experiments were performed with different values for the contributions of van der Waals, electrostatic, hydrogen bonding, torsion and desolvation, respectively. These parameters were correlated with both RMSD and ΔGbind for all docking computations using a layered neural network with back-propagation algorithm (BP-NN). The model obtained from the correlation has allowed us to adjust the parameters. The most important differences between new and the default values were observed for the electrostatic, the torsion angle loss of entropy and desolvation, while the others' terms are comparable with default data. This new set of parameters could be used specifically for virtual screening against RNA targets.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemometrics and Intelligent Laboratory Systems - Volume 82, Issues 1–2, 26 May 2006, Pages 269–275
نویسندگان
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