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Beta Release 1.4 of MolBook UNIPI is now available!

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Commenti disabilitati su Beta Release 1.4 of MolBook UNIPI is now available!

11/10/2023 – Beta Release 1.4 of MolBook UNIPI is available. Try it!

Click here to download it.

Release 1.4 Beta:

  • Added model for prediction of binding to plasma albumin in the ADMEPred tool
  • Added ReactionSearcher tool
  • Included the possibility of protonating molecules at physiological pH
  • Added minimization process during 3D coordinate generation
  • Fixed bug when exporting sdf files (occured if the database had field whose name started with “_”)

Beta Release 1.3 of MolBook UNIPI is now available!

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Commenti disabilitati su Beta Release 1.3 of MolBook UNIPI is now available!

08/07/2023 – Beta Release 1.3 of MolBook UNIPI is available. Try it!

Click here to download it.

Release 1.3beta:

  • Added function to represent compounds with the ACS 1996 style.
  • Included option to export databases as Word files.
  • Changed layout when switchin to TableView (now the table fill completly the tab).
  • Added widget to dynamically change the number of columns in grid view.
  • Added export button to export grid view as pdf.
  • Added context menu on columns of the main table. (For deleting, renaming and hiding the column)
  • Added function (in the context menu) to copy and paste molecules even from one project to another.
  • Added function (in the context menu) to directly copy the SMILES of selected moleucle.
  • Changed fingerprint for similarity search to RDKit.
  • Automatic update of width of new columns when importing/adding data.
  • Added 3D Viewer (in the context menu) to show 3D structure of the molecule.
  • Added function for searching similar compounds on ChEMBL and RCSB.
  • Added function to fetch data about compounds with reported activity against a target from ChEMBL.
  • Columns can be moved. In this way it is possibile to change the order.
  • Added label to display number of selected records (both in the project table end grid view).
  • Added button for closing tabs
  • Corrected bug when tab name is changed after the moving the “*” was put into a different tab.
  • Corrected bug when opening the compounds for editing with short cut the SMILES text field was deleted.
  • Added function for resetting.
  • ADMEPred included for prediction of BBB and HIA passage

Release 1.2.1 of MolBook UNIPI is now available!

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Commenti disabilitati su Release 1.2.1 of MolBook UNIPI is now available!

26/06/2023 – Release 1.2.1 of MolBook UNIPI is available. Try it!

Click here to download it.

Release 1.2.1:

  1. Added: HB-Donors and HB-Acceptors, TPSA, Rotatable bonds, RO5 and RO3 as calculated properties.
  2. Added PAINS tools for calculation and visualization of PAINS matched substructures.
  3. Error handler added. Errors and bugs during software execution are reported preventing the software from crashing.
  4. The software now is provided with a 15-day demo mode.
  5. Added Save button for easly saving the changes of current project. The Save As button has been moved to the File menu.
  6. Correction of a bug when importing sdf files. When an sdf file contained compounds with different number of properties between them, the software crashed.