CCL:G: Open3DQSAR 1.2 released

 Sent to CCL by: "Paolo  Tosco" [paolo.tosco-,-unito.it]
 Dear CCLers,
 Open3DQSAR 1.2 has been released:
 http://www.open3dqsar.org
 Open3DQSAR is an open-source software aimed at pharmacophore
 exploration of a set of ligands endowed with biological activity by
 high-throughput chemometric analysis of molecular interaction fields
 (MIFs).
 Open3DQSAR can generate steric potential, electron density and
 MM/QM electrostatic potential fields; furthermore, it can import
 GRID and CoMFA/CoMSIA MIFs.
 On these MIFs, Open3DQSAR performs fast, automated PLS chemometric
 analysis allowing to quickly generate and challenge the predictivity
 of many 3D-QSAR models using different training/test set
 combinations, superposition schemes, variable selection and data
 scrambling procedures, etc. High computational performance is
 attained through implementation of parallelized algorithms for MIF
 generation, PLS model building and validation, variable selection.
 New features in Open3DQSAR 1.2 include:
 - Seamless integration with OpenBabel, PyMOL, gnuplot
 - Multi-threaded computation of MIFs (both MM and QM)
 - Support for MMFF94 and GAFF force-fields with automated assignment
   of atom types to the imported molecular structures
 - More comprehensive output, including SDF molecular databases,
   3D maps and many different plots to ease immediate evaluation of
   results in PyMOL, MOE, Maestro, SYBYL and gnuplot
 - User-friendly interface to all major QM packages (e.g. GAUSSIAN,
   FIREFLY, GAMESS-US, MOLDEN) allows calculation of QM electron
   density and electrostatic potential 3D maps from within Open3DQSAR
 Open3DQSAR runs on all mainstream operating systems (Windows
 32/64-bit, Linux 32/64-bit, Solaris x86 32/64-bit, Intel Mac OS X
 32/64-bit).
 Open3DQSAR is available free of charge to eligible users according
 to the license terms; for information, see
 http://www.open3dqsar.org
 Tosco, P.; Balle, T. "Open3DQSAR: a new open-source
 software aimed at high-throughput chemometric analysis
 of molecular interaction fields", J. Mol. Model. 2010
 http://dx.doi.org/10.1007/s00894-010-0684-x
 Kind regards,
 Paolo Tosco
 Department of Drug Science and Technology
 Faculty of Pharmacy, University of Turin
 Via Pietro Giuria 9, 10125 Torino, Italy
 <paolo.tosco[at]unito.it>
 Thomas Balle
 Department of Medicinal Chemistry
 The Faculty of Pharmaceutical Sciences, University of Copenhagen,
 2 Universitetsparken, 2100 Copenhagen, Denmark
 <tb[at]farma.ku.dk>