QSAR - DRAGON 3.0 - Can not process structures

From: james.metz^-^abbott.com
Date: Mon, 7 Jul 2003 14:07:04 -0500

QSAR Society Colleagues,

        I am attempting to calculate molecular descriptors for the two
attached, non-proprietary molecules in SYBYL mol2
format using DRAGON 3.0 (1fbc.ml2 and 1fbf.ml2).

        The calculations fail with an error message "Hydrogens are
probably lacking." Since the molecules do contain
hydrogens, I am stumped trying to figure out what is the problem. I have
tried removing hydrogens and adding them back
on in SYBYL, but this does not help.

        If I repeat the calculations using DRAGON 2.1, the calculations
work fine.

        Perhaps someone thinks that DRAGON has problems processing
phosphate groups ? This apparently is NOT the
case. I have attached a third SYBYL mol2 file, 1csc_1.ml2, which works
just fine with DRAGON 3.0.

        I would be most grateful to anyone who has an idea what is going
on here !!! I am pulling my hair out on this one.

        Thank you,
        Jim Metz

James T. Metz, Ph.D.
Research Investigator Chemist

GPRD R46Y AP10-2
Abbott Laboratories
100 Abbott Park Road
Abbott Park, IL 60064-6100
U.S.A.

Office (847) 936 - 0441
FAX (847) 935 - 0548

james.metz(a)abbott.com


Received on 2003-07-07 - 16:25 GMT

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