Uncover Unsuspected Chemotypes

PharmScreen is a new state-of-the-art virtual screening software package to find candidate molecules with larger chemical diversity from compound libraries.

PharmScreen uses a unique 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 to identify candidate molecules with similar physicochemical properties to reference compound but with entirely different molecular scaffolds.

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  • Ligand preparation: 2D-3D molecular conversion, structure minimization and conformation, stereoisomer and tautomer generation of your dataset for a more accurate 3D molecular modelling
  • High-quality parameter calculation:
    • Partial charges: Gasteiger, Mulliken, Electrostatic (AM1/RM1)
    • Atomic-level LogP contributions: Semi-empirical (RM1) IEF/PCM-MST solvation models
  • Precise molecular alignment. Highly accurate field-based molecular alignment using electrostatic, steric and hydrophobic interaction fields. Molecular alignment is a critical step in 3D virtual screening
  • More chemical diversity found with state-of-the-art field-based similarity evaluation.
  • Most common file formats supported (SDF, MOL2, SMILES, InChI)
  • Compatible with Pharmacelera’s library of ligands (PharmDB), commercially available libraries (e.g. 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
  • Easy setup but fully configurable for advanced users

Flexible Access


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Free cloud-based access
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 Test PharmScreen with small examples
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Get acquainted with our GUI
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Contract our skilled chemistry team
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 Project definition adapted to your requirements
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Cloud access to PharmScreen
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 Pay per use (Software-as-a-Service)
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No IT requirements
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Fast, secure, scalable
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Run PharmScreen in your own IT equipment 
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 Unlimited users and simulations for 1 year
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IT support included
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Software updates included
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Using Our Technology