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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PharmScreen can be used for:
In order to:
- Increase the chemical diversity of your candidate molecules
- Enrich your compound libraries
- Identify alternate chemotypes
- Overcome pharmacological limitations of your hits
- Evaluate the selectivity of your hits for target / anti-target
- Repurpose your candidate molecules for other therapeutic areas
- Better understanding ligand-receptor interactions by reproducing the bioactive overlays

Features
- 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
Demo
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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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Services
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Contract our skilled chemistry team
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Project definition adapted to your requirements
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SaaS
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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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License
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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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