Novel hits for challenging targets
A field-based virtual screening software package designed to find candidate molecules with larger chemical diversity.
A field-based virtual screening software package designed to find candidate molecules with larger chemical diversity.
The limited number of diverse molecular scaffolds, the absence of ideas to propose to medicinal chemistry teams, the dearth of alternative backup compounds to current chemical series, projects stopped because of intellectual property issues, undesired compound properties related with solubility, toxicology… These are just some of the main problems that cause a drug discovery project to fail.
Our field-based virtual screening software 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.
Features
Applications
Our field-based virtual screening software 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.
Choose what works best for you and start using PharmScreen: the scalability of the SaaS using the GUI and cloud computing, the versatility of the command-line interface, the workflow integration using KNIME nodes, or the connectivity of our API with other platforms and operating systems.
Run on your IT infrastructure
Scalable calculations
Updates and support included
Cloud acces
No IT requirements
Fast, secure and scalable
Integration into workflows
Integration with other tools
Updates and support included
Seamless integration and scalability
Python library interface
AWS integration
Explore PharmScreen and exaScreen, our advanced 3D ligand-based virtual screening tools. They utilize the same class of descriptors, yet operate differently, offering diverse approaches to your projects. Assess both technologies, identify their unique strengths and choose the most suitable tool for your discovery needs. Enhance your project’s potential with the right choice.
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Select if |
You are working with commercial or proprietary libraries of millions of compounds |
If you want to explore libraries such us Enamine REAL and obtain synthesizable compounds |
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Descriptors |
3D QM-derived hydrophobic molecular field descriptors |
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Library Size |
Millions of Compounds |
Billions of Compounds |
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Search Engine |
Full Library Enumeration |
Building Blocks |
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Delivered Molecules |
Synthesizable compounds from vendors or from your libraries |
Synthesizable compounds from building blocks
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Choose for commercial and proprietary libraries screening up to 10M |
Choose to explore libraries such us Enamine REAL and obtain synthesizable compounds |
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QM-derived hydrophobic molecular field descriptors |
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Few Millions of Compounds |
Billions of Compounds |
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Full Library Enumeration Search Engine |
Building Blocks Search Engine |
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Purchasable compounds from vendors |
Synthesizable compounds
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