PharmScreen

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:

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