CCL: Open source contributions by pharma.

 Sent to CCL by: Steve Bowlus [chezbowlus^-^]
The Verloop STERIMOL program is available from QCPE (wrt the initial thread, Verloop developed and distributed the program while at Duphar; I ported it to the PC while at Novartis Agro). AFAIK all other programs including STERIMOL parameters are derivatives of Verloop's program. This includes a Sybyl SPL contributed by a worker then at Dow Agroscience. I believe the distribution package of the port includes Verloop's original code for the VAX, if you want to slick things up.
 CCL wrote:
 Sent to CCL by: Rajarshi Guha [rxg218^^]
 --Replace strange characters with the "at" sign to recover email
 On Wed, 2005-09-28 at 16:46 -0700, CCL wrote:
 Sent to CCL by: "Peter Spiro" [spiro(a)]
 On the subject of cheminformatics applications such as descriptor
 calculation, conformational search, QSAR, etc, I'd be interested to
 know people's recommendations for open source/free/cheap software in
 this area.  Is there anything that comes close to, say, MOE?
 For descriptor calculations JOElib is nice - there was a post on this
 list sometime back summarizing free/opensource descriptor calculation
 For QSAR modeling a good opensource program is R
 As for combining descriptor calculation & modeling you have commercial
 software, such as MOE and others. On the free/opensource side, PowerMV
 ( is one possibility (which
 actually uses R
 as the backend).
 Rajarshi Guha <rxg218(0)> <>;
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