CCL: looking for free software to generate descriptors



 Sent to CCL by: Dr David N Haney [haney!^!edusoft-lc.com]
 Dear Grace,
 There are probably some free descriptor generating software modules out
 there for Academia.  EduSoft (http://www.edusoft-lc.com/molconn/) offers
 one of the most comprehensive softwares for the original Kier-Hall descriptors.
 This original program has been significantly updated and the number of
 descriptors expanded to several hundred.  These descriptors are based on
 molecular connectivity and chemical graph theory.  They are 1-D and 2-D
 values.  There are not many programs that I am aware of that offer large
 3-D descriptor sets.  EduSoft also offers a simple "hydropathy"
 (evaluating
 hydrophobic and hydrophilic components) program, HintLogP
 (http://www.edusoft-lc.com/hint/) which will provide several
 2-D and a few
 3-D descriptors.  Of course 3-D descriptors REQUIRE and absolute 3-D
 structure (not a guess from SMILES/Depict programs).
 These programs are not FREE, but we do offer an 80% discount to Academics.
 I believe that Mesa Analytics (http://www.mesaac.com/) may be developing
 some software for the classroom called "Virtual Classroom" that may be
 free for Academics.  This software also includes the Molconn-Z descriptors.
 On Tue, Jun 26, 2007 at 04:22:34PM -0700, Grace Shen sll513_._yahoo.com wrote:
 > Dear All:
 >
 > Thank you all very much for the help regarding the "DOCK"
 question previously. Now I am wondering if anyone knows there is any free
 software which can help me to generate the regular common 1D, 2D and 3D
 descriptors so that I can perform QSAR analysis efficiently? Thanks,
 >
 > Cheers,
 > Grace Shen
 >
 >
 >
 >
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