PharmScreen updates

PharmScreen evolves day by day thanks to the feedback of many computational and medicinal chemists! We have been incorporating different features to our 3D virtual screening tool. Have a look to the latest updates!

Major updates

  • Field visualization: Now you are able to visualize the different molecular fields of your reference compound as well as the different ligands in the screened library. However, we maintain the possibility to use PyMOL and Jmol with standard dx files if you wish!  From the viewer, you can select the different fields and configure their scale for a better visualization as well as their color for easy identification.
PharmScreen molecular fields visualization
Representation of polar (yellow) and non-polar (green) fields for a reference molecule in PharmScreen (SaaS)
  • Receptor visualization: Another important upgrade is the possibility to visualize the receptor protein together with the reference and the different screened ligands. Now, you can evaluate if the interactions observed in the crystal complex between the ligand and the receptors are conserved with the screened compounds of your selected library.
  • New force fields incorporated: Together with AM1 and RM1 semi-empirical methods, two new force fields, UFF and MMFF94s, are now available. You can now minimize with up to four different methods, finding a proper balance between performance and accuracy for geometry optimization, depending on the method chosen.

Minor updates:

  • We have changed the visual workflow during the experiment configuration (for the ligand preparation and virtual screening protocol). Now you can easily execute your projects in the platform.
  • You can also see which user launched a given experiment and filter based on the user in the experiment list.
  • We have also fixed some minor bugs related with the outputs generated.

If you want to learn more about these features and all the options available in PharmScreen, contact us (contact@pharmacelera.com). We will be happy to answer all your questions!

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