Drug Design Laboratory
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Dipartimento di Scienze Farmaceutiche
Università degli Studi di Milano
Via Luigi Mangiagalli, 25
I-20133 Milano - Italy


 

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VEGA ZZ 3.1.1 for Windows and VEGA 3.1.0 for Linux
April 07, 2017

The new VEGA ZZ 3.1.1 for Windows and VEGA 3.1.1 for Linux (command line) are available for download. Here is the list of the new features:

  • MetaQSAR plug-in: a complete system to manage metabolic reactions.
  • WarpEngine technology for collaborative computing (experimental implementation).
  • Database Explorer now can generate stereoisomers, geometric isomers and tuatomers. It can also adjust the ionization state according to the specified pH.
  • Change the ionization of a molecule according to the pH value.
  • The custom selection tool accepts SMARTS strings.
  • SMARTS atom typing.
  • Calculation of HLB (Davies, Giddin, PSA and mean value).
  • Added the support for MOPAC 2016.
  • PHP 5 scripting engine (included in the package).
  • Python 3 scripting engine (included in the package).
  • Added SSL/TLS secure connections.
  • Solvation code is now parallelized.
  • Fix: now VEGA can detect more than 32 CPUs.
  • Fix: AMD R7 graphic card issue (Z-buffer glitches).
  • Fix: Windows 10 "snap to window" function.
  • VEGA WE includes the Web service to calculate log kw IAM.MG/DD2 for PubChem molecules.
  • New extended commands: DbSqlTableInfo, Ionize, SelSMARTS, SMARTSCount, TrjClustCoord, TrjClustTor, TrjClustTorRmsd and UnSelSMARTS,
  • New system variables: BmLipole, BmLogP, GcLipole, GcLogP, HLBd, HLBg, HLBpsa and MopacExe.
  • New scripts: AmmpAutomatic Boltzmann jump.c (it performs the conformational and cluster analysis of a given molecule), BuildSolvent cluster racemizer.c (it creates a racemic mixture from a solvent cluster), CalculationDatabase properties.c (calculate several properties for all molecules included in a database), CalculationLog kw IAM (calculate log kw IAM.MG/DD2 of a given molecule), CalculationMolinspirationDatabase properties.c (get some properties from Molinspiration server for each molecula included in a database), CalculationMolinspirationmiLogP.c (get logP from Molinspiration server), CalculationMolinspirationTPSA.c (get TPSA from Molinspiration server), DatabaseZINC get by ID.c (download a molecule from ZINC database), DockingBest score of isomers.c (keep the best docking score of each isomer set), DockingMean score of multiple poses.c (calculate the mean score of multiple docking poses), ExamplesNAMD minimization.c (it shows how to use the NAMD helper to run a simple energy minimization), DockingPLANTSRMSD calc.c (calculate the RMSD between the poses of a docking calculation) and QSARVirtual screeningCSV to SVM light.c (convert a CSV file to SVM light format).
  • Updated gl2ps library to 1.3.9.
  • Updated Opsin to 2.2.0 release.
  • CCl4 solvent cluster.

Click here to download the new packages