کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
2549331 1124510 2010 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Troubleshooting computational methods in drug discovery
موضوعات مرتبط
علوم پزشکی و سلامت داروسازی، سم شناسی و علوم دارویی داروشناسی
پیش نمایش صفحه اول مقاله
Troubleshooting computational methods in drug discovery
چکیده انگلیسی

Computational approaches for drug discovery such as ligand-based and structure-based methods, are increasingly seen as an efficient approach for lead discovery as well as providing insights on absorption, distribution, metabolism, excretion and toxicity (ADME/Tox). What is perhaps less well known and widely described are the limitations of the different technologies. We have therefore presented a troubleshooting approach to QSAR, homology modeling, docking as well as hybrid methods. If such computational or cheminformatics methods are to become more widely used by non-experts it is critical that such limitations are brought to the user's attention and addressed during their workflows. This could improve the quality of the models and results that are obtained.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Pharmacological and Toxicological Methods - Volume 61, Issue 2, March–April 2010, Pages 67–75
نویسندگان
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