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【在线答疑】UCSF DOCK分子对接和虚拟筛选已有19人参与
大家好,
大家都知道ZINC数据库在药物设计中的重要地位,而USCF DOCK(http://dock.compbio.ucsf.edu/)是针对ZINC数据库设计的,它有很多优点
1.很简单的实现平行编译,而autodock需要用DOVIS,或者分割数据库。
2.USCF DOCK实现了PB/SA的打分方式。
3.可以实现大规模的虚拟筛选。
4.其经典的grid score=表面接触匹配格点能+静电格点能+VDW格点能
5.具有刚性和柔性的对接功能
6.用amber力场提高对接精度。
7.源码公开且免费
USCF DOCK确定蛋白的口袋,用了一个有意思的算法,如图
1. First, while n-1 spheres can be constructed at each surface point, the sphere of smallest radius are only considered.
2. Second, for each smallest sphere, we calculate the angle formed by the 2 surface points, i and j ,and the sphere center. The angles less than 90 is retained
3. Third, Receptor spheres are accepted only if point i and j belong to atoms in amino acid residues that are more than 4 apart in sequence.
4. Last, the radii greater than 5 A; is eliminated. And the radius must control at the 1.4~4.0 A;
关于ZINC数据库处理的软件:
1. ZincSplit: http://muchong.com/bbs/viewthread.php?tid=1589423
2. openbabel
3. openeye
4. MGLTOOLS
5. UCSF splitmol
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声明:不是讨论USCF DOCK和AUTODOCK的优缺点,我也在用autodock, 希望和大家共同讨论有趣的话题。
我的email: javacfish@sina.com ,有事也可以给我发邮件。
[ Last edited by lei0736 on 2009-12-21 at 19:01 ] |
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