Survey of public domain software for docking simulations and virtual screening

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Virtual screening and fast automated docking methods.

Recent advances in high-throughput protein structure determination and in computational chemistry have refocused attention on virtual screening and fast automated docking methods. This review provides a brief introduction to the basic ideas and outlines computational tools currently used. We also provide several examples of where virtual screening has proved successful, highlighting the usefuln...

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We survey low cost high-throughput virtual screening (HTVS) computer programs for instructors who wish to demonstrate molecular docking in their courses. Since HTVS programs are a useful adjunct to the time consuming and expensive wet bench experiments necessary to discover new drug therapies, the topic of molecular docking is core to the instruction of biochemistry and molecular biology. The a...

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Docking Algorithms of Virtual Ligand Screening

Recent efforts in structural biology have lead and will lead to an exponential growth in the number of structures publicly available; many of these structures are potential drug targets. Because of recent advances in docking algorithms, in silico screening provides an attractive alternative to traditional screening for drug leads, since in vitro highthroughput screening of compounds is costly a...

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Breast cancer is one of the leading causes of death noticed in women across the world. Of late the most successful treatments rendered are the use of aromatase inhibitors (AIs). In the current study, a two-way approach for the identification of novel leads has been adapted. 81 chemical compounds were assessed to understand their potentiality against aromatase along with the four known drugs. Do...

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ژورنال

عنوان ژورنال: Human Genomics

سال: 2011

ISSN: 1479-7364

DOI: 10.1186/1479-7364-5-5-497