PharmScreen 2022.06 has been released! This new version includes some new and cool features like:
- Library prefiltering based on molecular properties: now you can prefilter your molecular libraries based on all kind of molecular properties such as MW, LogP or Ro5. This new feature allows to reduce the computational cost of a virtual screening by removing compounds that do not satisfy specific molecular properties, e.g., being in a certain LogP range.
- Structural information from target: you asked, and we have heard you. We are including new features to PharmScreen that will consider the binding site features of your target. In this release, PharmScreen includes the option to extract the binding site from a PDB file for further analysis. On the SaaS version, it is now possible to visualize the binding site residues in conjunction with the selected ligands for a better result analysis (see image above).
- Steric clashes filter: Molecule conformers can also be filtered based on the number of steric clashes between the conformation of the ligand and the binding site, reducing the screening time. In future versions, PharmScreen will increase the number of properties / features extracted from the target protein in next releases.
- Performance improvement: Every version of PharmScreen is faster than previous one. But with the 2022.06 release, we have taken a step forward, refactoring part of our code, reducing the library preparation and virtual screening time 3.7x for a 32-core execution, with respect to the previous version.
- Bug fixes: Solving minor issues.