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Life Sciences

ARASURF uses semiempirical methods to calculate electronic properties on the surface of molecule for use in QSPR, 3D-QSAR, ligand docking and reactivity prediction, such as Cytochrome P-450 drug metabolism.
     Prerequisites: Cepos Mopac 6 or VAMP
     Platforms: Windows, Linux

A caddle is a customizable web-based molecular modeling system with advanced flexible workflows and protocols, and interactive 3D-visualization.  It requires only a suitable browser on a desktop computer, laptop, tablet or smart phone. 
availability Q3, 2013

SAR-caddle is a web-based tool for building & applying robust QSAR/QSPR models with applicability domain analysis & 3D visualization.  It requires only a suitable browser on a desktop computer, laptop, tablet or smart phone (no local installation). 
availability Q3, 2013

OpenTox is an Open Source Community supporting predictive toxicology application development and collaboration (


Quantum Chemistry

MOPAC2012 is a semiempirical quantum chemistry program for the prediction of chemical properties and modeling of chemical reactions, now with the new PM7 method and giant molecule capability.  MOPAC2012 is command-line driven and can be used with a wide variety of third-party GUIs.

     Prerequisites: none
     Platforms: Windows, Mac, Linux

EMPIRE is a completely new semiempirical molecular orbital program designed to run in parallel on multi-core desktop computers and on massively parallel supercomputers, and includes s-, p- and d-orbitals in the basis set with the core-core functions from MNDO, MNDO/d (also PM6 and AM1*), and AM1 (also AM1*, PM3, PM6).  It has been tested with 76,800 atoms on 1,024 processors.  availability Q4, 2012

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