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Ó¢ÎÄÃû: Molegro Virtual Docker for Mac
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°æ±¾: v4.1.0 Æ»¹û°æ
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Èí¼þÀàÐÍ£ºÐÐÒµÈí¼þ£­½¡¿µÒ½Ò©
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ÎÊÌâ·´À¡£º info@molegro.com
ÍøÕ¾Á´½Ó£ºhttp://www.molegro.com/index.php
Molegro Vitual Docker --¼ÆËã»ú¸¨ÖúÒ©ÎïÉè¼ÆÈí¼þ¡£ÊÇ¿çÆ½Ì¨(Windows/MacOSX/Linux)µÄÔ¤²âµ°°×Öʸú»¯Ñ§Ð¡·Ö×Ó½áºÏµÄÈí¼þ£¬Èí¼þÌṩÔÚDocking¹ý³ÌÖÐËùÐèµÄËùÓй¦ÄÜ£¬´Ó·Ö×ӽṹµÄpreparationµ½binding siteµÄÔ¤²âÒÔ¼°×îºóµÄС·Ö×ӵĽáºÏδ֪¼°¹¹Ôì (conformation)¡£Èí¼þ±¾ÉíÓÉ×îеÄÑÝËã·¨£¬¿ÉÒÔÌṩ¸ß׼ȷÐÔµÄdocking½á¹û£¬ÒÔ¼°¼òµ¥ºÃÓõÄÊÓ´°½çÃæ²Ù×÷¡£
Molegro Virtual DockingÌṩ£º
1¡¢¸ß׼ȷÐÔµÄdocking½á¹û£¬ÓëÆäËûdockingÈí¼þÏë±È½Ï֮ϣ¬Îª×¼È·ÂÊ×îºÃµÄ(MVD: 87%, Glide: 82%, Surflex: 75%, FlexX: 58%)
2¡¢¼òµ¥Ò×ÓõÄÈí¼þ½çÃæ£ºÌṩ»¥¶¯²½Öè·½·¨ (wizard)£¬ÈÃʹÓÃÕß¿ÉÒԺܿìµÄÉ趨¼°Ö´ÐÐdocking£¬Ò²Õë¶Ôdocking½á¹ûÌṩÍêÕûµÄÊÓ¾õ¼°·ÖÎö¹¤¾ß¡£
3¡¢¿çƽ̨µÄÕûºÏ£ºMolegro Virtual Docker ÌṩÔÚLinux, Windows,¼°Macƽ̨µÄ°æ±¾ÒÔ¼°Æä½á¹û¿ÉÒÔÔÚ¸÷ƽ̨´æÈ¡

Èí¼þÌṩDockingµÄ»¥¶¯²½ÖèÀ´½øÐÐDockingµÄ¼ÆË㣬ÔÚ»¥¶¯Ä£Ê½ÖУ¬¿ÉÒÔÌṩ£º

Ñ¡ÔñÄÄЩ·Ö×ÓÒª½øÐÐDocking¼ÆË㣻
Ñ¡ÔñÄĸö¼ü½áÇøÓòÀ´½øÐÐDocking¼ÆËã(MVD)»áÏÈ×Ô¶¯¼ÆËã³öÓпÉÄܵÄbinding pockets
É趨ÑÝËã·¨¼°¼ÆËã¹ý³ÌµÄ²ÎÊýÉ趨
¹ÜÀí¼°Ôö¼Ó¶îÍâµÄÏÞÖÆÌõ¼þ
ÔÚ¼ÆËãµÄ¹ý³ÌÖмì²é¼ÆËã¹ý³ÌÖеĴíÎó×´¿ö
ÆäËûÌØÕ÷:
a. ¿ÉÒÔÔÚMac (PowerPC¼°Intel), Linux (32-bit¼°64-bit), ¼° WindowsµÄƽִ̨ÐÐ
b. Ìṩ¾Þ¼¯µÄ¹¦ÄÜ
c. Ìṩ¿ÍÖÆ»¯µÄ·Ö×Ó±íÃæ¼°¹Ç¸ÉµÄ±íʾ
d. Biomolecule generator¿ÉÒÔת»»PDBµµ°¸¸øÈí¼þÀ´ÓÃ
e. ÌṩÎÄ×Ö±êʾ·Ö×ÓµÄÌØÐÔ
f. ÌṩÏßÉϰïÖú¼°¼ì²éаæ¸üÐÂ
g. ÌṩʹÓÃMVD±¾ÉíµÄscripting language¼°ÆäËû³ÌʽÓïÑÔ(PythonÒѾ­°üº¬)
h. Pose Modifier¿ÉÒÔÌṩʹÓÃÕßÐ޸Ļ¯Ñ§·Ö×ӵĽṹ

Overview

Molegro Virtual Docker is an integrated platform for predicting protein - ligand interactions. Molegro Virtual Docker handles all aspects of the docking process from preparation of the molecules to determination of the potential binding sites of the target protein, and prediction of the binding modes of the ligands.
Molegro Virtual Docker offers high-quality docking based on a novel optimization technique combined with a user interface experience focusing on usability and productivity.
The Molegro Virtual Docker (MVD) has been shown to yield higher docking accuracy than other state-of-the-art docking products (MVD: 87%, Glide: 82%, Surflex: 75%, FlexX: 58%).

Molegro Virtual Docker provides

High docking accuracy: the docking engine has been proven to correctly identify binding modes with high accuracy. Molegro Virtual Docker has been shown to outperform other docking programs with regard to identification of correct binding modes (see the technology pages for more information).
Easy-to-use interface: the built-in wizards enable the user to easily setup and perform docking runs. Advanced visualization and analysis tools are provided to examine ligand-receptor interactions and fine-tune found docking solutions.
Cross-platform: supported on Linux, Windows and Mac, allowing easy interoperability between platforms.








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