[Dock-fans] DBFILTER_2.2.8 released

Sheng-Hung Wang gentamicin5 at yahoo.com.tw
Mon Oct 10 00:48:31 PDT 2005


Dear all:

DBFILTER_2.2.8 has been released.
This version fixed the bug in counting for H-bond donors & acceptors! 
Please UPDATE your version to v2.2.8.

Download site:
CADD toos in Drug R&D
http://home.pchome.com.tw/team/gentamicin/mol/mol.htm

-------------------------------------------------------------------------
DBFILTER can check the mol2 format database, and pick out any
problematic structure which results in "segmentation fault" of DOCK
during flexible docking. (for example, salt or structure which contains
multi-moleculars built in....) And DBFILTER will output a new database
which you want. There are also 12 kinds of filters for spotlighting
drug-like properties. Including:
Allowed_atoms, Molecular_weight, LogP, H_bond_donors, H_bond_acceptors,
Sum_of_N+O, Halogens, Rings, Max_ring_members, Rotatable_bonds,
CH3(CH2)n- , CF3(CF2)n-.

To enable LogP filter, XLOGP should be run first to calculate your
database by:

xlogp -m database.mol2>logp.in

File 'logp.in' is needed for dbfilter.
XLOGP can be download from FTP site of Institute of Physical Chemistry,
Peking University.
( ftp://ftp2.ipc.pku.edu.cn/pub/software/xlogp )


___________________________________________________  ×îаæ Yahoo!ÆæĦ¼´•rͨӍ 7.0 beta£¬ÃâÙM¾W·ëŠÔ’ÈÎÄã´ò£¡  http://messenger.yahoo.com.tw/beta.html



More information about the Dock-fans mailing list