A new molecular simulation software package – Peking University Drug Design System (PKUDDS) for structure-based drug design
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چکیده
منابع مشابه
A new molecular simulation software package--Peking University Drug Design System (PKUDDS) for structure-based drug design.
We present a comprehensive molecular simulation program package, the Peking University Drug Design System (PKUDDS), which runs on personal computers. PKUDDS has been developed mainly for computer-aided drug design using the methods of two-dimensional quantitative structure-activity relationships, three-dimensional quantitative structure-activity relationships, molecular docking, and database sc...
متن کامل[Structure-based drug design].
Structure-based drug design is not only a fundamental tool in the search of new drugs but also an area of intensive scientific research. The present contribution starts with a critical analysis of the potentiality of the structure based design and then reviews its methods. Protein crystallography, NMR, homology modelling and the use of antibodies are either referenced or briefly described as th...
متن کاملStructure-Based Drug Design
Volume 1 • Issue 4 • 1000e111 J Pharmacovigilance ISSN: 2329-6887 JP, an open access journal In today’s world where life is fast-paced, public health is a big concern. With the tremendous ongoing development in the field of pharmaceutical drugs, people can find cure for a vast variety of diseases. These modern-day medicines have been proven to be more effective in treating, managing, controllin...
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15 صفحه اولProtein structure-based drug design: from docking to molecular dynamics.
Recent years have witnessed rapid developments of computer-aided drug design methods, which have reached accuracy that allows their routine practical applications in drug discovery campaigns. Protein structure-based methods are useful for the prediction of binding modes of small molecules and their relative affinity. The high-throughput docking of up to 106 small molecules followed by scoring b...
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ژورنال
عنوان ژورنال: Journal of Molecular Graphics and Modelling
سال: 2001
ISSN: 1093-3263
DOI: 10.1016/s1093-3263(00)00094-2