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 “_”)

Congratulations to our PhD student Miriana Di Stefano selected for oral presentation at ESMEC 2023

06/07/2023 Miriana Di Stefano, a doctoral student of the mmvsl group, has taken part in 42nd edition of European School of Medicinal Chemistry in Urbino presenting the upgrading of the VenomPred Platform with an oral presentation and a poster.

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!

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.

The first release of MolBook UNIPI software is now available!

29/03/2023 – MolBook UNIPI is a software developed by our group for the academic and research community, to deal with data aimed to compose, manage and analyze databases containing information related to chemical compounds, to take advantage of various properties including the prediction of the toxicological profile of molecules.

For further information visit the MolBook UNIPI website!

https://molbook.farm.unipi.it/

TOTEM project funded by the University of Pisa

13/01/2023 – University Pisa, The University of Pisa has funded the TOTEM – Therapeutic protac targeting MAGL project, which will provide for the patenting of the first PROTAC anti monoacylglycerol lipase.

For more info: https://www.unipi.it/index.php/news/item/25104-l-ateneo-investe-mezzo-milione-di-euro-per-valorizzare-la-ricerca-di-eccellenza

https://www.ilsole24ore.com/art/l-universita-pisa-investe-mezzo-milione-valorizzare-ricerca-eccellenza-AEeEscXC

Top-cited scientists

18/11/2022 – Prof. Tiziano Tuccinardi has been included in the list of the 1% top scientists for the Medicinal & Biomolecular Chemistry field (ranked 642 out of 94672 scientists); as reported by: Ioannidis, John P.A. September 2022 data-update for “Updated science-wide author databases of standardized citation indicators.” 2022, Mendeley Data, V5, doi: 10.17632/btchxktzyw.5

For more info: https://elsevier.digitalcommonsdata.com/datasets/btchxktzyw/4

Congratulations to our PhD student Miriana Di Stefano for her presentation at RDKit UGM2022

12/10/2022 – Miriana Di Stefano, a doctoral student of the mmvsl group, has taken part in 11th RDKit UGM2022 Conference in Berlin presenting VenomPred Platform with an oral presentation and a poster.

For more details: https://github.com/rdkit/UGM_2022