QuantumBio Inc. Announces the Release of Version 5.1.1 of its DivCon Discovery Suite

State College, PA, [February 8, 2012] – QuantumBio Inc., a leader in providing next generation of Structure Based Drug Discovery and Fragment Based Drug Discovery solutions based upon linear scaling, quantum mechanics methods – including the patented QMScore method – has released version 5.1.1 of the DivCon Discovery Suite. In addition to adding support for the newest version of the Molecular Operating Environment (MOE) platform from Chemical Computing Group, Inc. (CCG), the following significant improvements have been made.

For download information, please contact moc.c1500669055nioib1500669055mutna1500669055uq@se1500669055las1500669055

New Features (since v5.0):

  • MOE/DivCon: For pairwise energy decomposition heatmap, sequence alignment within the MOE/DivCon interface has been completely overhauled in order to use CCG’s sequence alignment tool.
  • MOE/DivCon: Multitasking within the MOE/DivCon graphical user interface runs freely while DivCon is running in the background. Improved QM convergence reporting to MOE’s svl window.
  • File Processing: Included HDFView and QBReporter applications for opening and processing *.h5 output files, and translating them to Excel or OpenOffice spreadsheet files. Reported results include QMScores, partial charges, gradients, and significant events. QBReporter requires that OpenOffice 3.3.0 or greater from OpenOffice.org has been installed and that the resulting soffice executable is available within the command line $PATH.
  • Core: Support for Sun Grid Engine (SGE) in addition to the Portable Batch System (PBS). Note: SGE requires that its parallel environment (PE) be activated in order to run multiprocessing jobs.
  • Core: Shipment of both 32bit and 64bit native versions of all Linux binaries in order to account for larger memory, disk, etc (and therefore larger target/ligand structures).
  • Core: Separation of QuantumBio-specific software from 3rd party binaries (such as mpirun) in order to allow for parallel installations of the same.
  • MOE/DivCon: Inclusion of ${QBHOME}/bin/qbmoe and ${QBHOME}/bin/qbmoebatch to run system-installed MOE and MOE/batch with QuantumBio-required options.
  • MOE/DivCon: Addition of support for MS Windows7 (64bit) both for preparation and analysis. Prepared structures can then be characterized with qbmoebatch on Linux or Mac OS X.
  • Documentation: Completely updated on-line documentation for MOE/DivCon.
  • MOE/DivCon: Entirely redesigned and streamlined dialogs, and improved integration with standard MOE structure preparation and analysis tools.
  • MOE/DivCon: Patented QMScore integrated as an available score function for MOE tools including Dock, Scaffold Replacement, BREED, etc.
  • DivCon: Support for additional input file formats including cif, sdf, and h5.
  • DivCon: Command line –help switch improved to provide default settings, simplified switches, and clarified help.

Bug Fixes (since v5.0):

  • Space in working directory name caused crash. MOE interfaces now access files located under folders with spaces in names.
  • Unknown errors or errors and exceptions were not being reported to user. Exception handling upgraded and now working properly for release mode builds. Improved feedback to user provided.
  • In MOE/DivCon PWD heatmap, unknown residues were reported even when known. Associated incorrect alignment. The new MOE-based sequence alignment method eliminates this situation from arising. As long as MOE understands the sequence and correctly aligns the structure, the heatmap will be correct.
  • “NANs,” memory explosions and stoppage of runs occurred on certain runs. In previous releases, residues were then sent in duplicate to DivCon and with identical coordinates. This problem has been fixed.
  • Unable to select ligand for treatment. User can now designate the ligand using MOE “Choose Ligand” button.
  • Unable to run system-installed mpirun instead of QuantumBio provided mpirun for non-QuantumBio software. These 3rd party binaries are now “buried” within the install and they are only loaded into the ${PATH} at runtime when the user chooses to run a QuantumBio software.
  • Unable to execute multiple QMScore jobs serially or single jobs on a single processor. Fixed.
  • During QMScore some ligands did not converge as prior versions had. Fixed.
  • PDB, MOL2 and SDF parsing errors from input from other programs. Fixed.
  • Intermediate h5 files were large. Data stored in intermediate files has been abbreviated and compressed.
  • Remove some/all of the hard coded paths within MOE/DivCon mdb’s. These paths corrected so one user can send an mdb to another user to be used without editing these paths and updating the mdb.
  • Failure on single protein in mdb/h5 files. Fixed.
  • Failure when ligand was missing from the receptor in MOE/DivCon. Fixed.
  • Renaming MDB file and then clicking update failed in MOE/DivCon. Fixed.

QuantumBio’s DivCon Discovery Suite provides pharmaceutical and biotechnology companies, contract research organizations, and academic groups with the ability to significantly improve accuracy during the virtual screening and lead optimization stages of the drug discovery process. The method is routinely applied to protein/ligand complexes, and recently it has even been applied to larger protein/protein systems. Please visit http://www.quantumbioinc.com for more information on this integration and on cited literature involving QuantumBio’s other technologies.

About QuantumBio Inc.
QuantumBio is a leader in Computer Assisted Drug Design (CADD) and Computer Assisted Molecular Modeling (CAMM), providing a new generation of quantum mechanics solutions to Pharmaceutical, Biotech, Materials and Nanotechnology companies. QuantumBio works with leading pharmaceutical and biotech companies as well as government and academic research organizations to solve problems.

For additional information:

QuantumBio Inc.
Lance M. Westerhoff, PhD
moc.c1500669055nioib1500669055mutna1500669055uq@ec1500669055nal1500669055
www.QuantumBioInc.com

 

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