Field-Based Virtual Screening

PharmScreen ® is a field-based virtual screening software package designed to find candidate molecules with larger chemical diversity from proprietary, public or commercial compound libraries.

Our tool uses a unique and superior 3D representation of molecules based on electrostatic, steric and hydrophobic interaction fields derived from semi-empirical Quantum-Mechanics (QM) calculations. Such fields describe with high accuracy the factors that determine ligand / receptor interactions. These chemo-type agnostic descriptors allow PharmScreen identifying candidate molecules with similar physico-chemical properties to reference compound/s, and different and diverse molecular scaffolds.

PharmScreen is peer-reviewed and validated. See our publications for more information.

user executing pharmscreen saas interface in a computer

Discover PharmScreen

PharmScreen workflow

PharmScreen requires only two input files: a reference (i.e. bioactive conformation) and a library. Different formats are accepted. Multiple basic (minimization, conformer generation, charges and field generation) and advanced options are available during the configuration step. Once reference and library are prepared, they can be used for different virtual screening campaigns.

 

PharmScreen compares molecular fields calculated during the preparation step in order to rank your library molecules based on fields similarity. Result files allow to evaluate the similarity score between two molecules as well as to visualize the chemical structures and calculated fields using our SaaS platform.

  • Virtual Screening Campaigns
  • Scaffold Hopping Identification
  • Fragment-Based Screening
  • Molecular Alignment
  • Mechanism Of Action Analysis

 

  • Increase the chemical diversity of your candidate molecules
  • Enrich your compound library
  • Find alternative skeletons not covered by existing IP
  • Overcome pharmacological limitations of your hits
  • Evaluate the selectivity of your hits for target / anti-target
  • Repurpose your candidate molecules for other therapeutic areas

  • Advanced ligand preparation for accurate 3D molecular modeling
  • High quality parameter calculation, including different modes of partial charges and logP contributions
  • Highly accurate field-based molecular alignment using electrostatic, steric and hydrophobic interaction fields.
  • Most common file formats supported (SDF, mol2, SMILES, InChi)
  • Compatible with Pharmacelera’s library of ligands, commercially available libraries (e.g. Enamine, eMolecules), public libraries or your internal library
  • Friendly Graphical User Interface (GUI) for computational and medicinal chemists.
  • Simple to integrate in current computational chemistry workflows using command line interface or KNIME modules
  • Easy setup but fully configurable for advanced users

Flexible Access

SAAS

CLI

KNIME