Unmatched accuracy in exploring ultra-large synthesizable chemical libraries with innovative virtual screening software, fusing AI and QM technologies to uncover novel and diverse hits in uncharted chemical spaces.
The ever-expanding chemical universe harbors trillions of synthesizable compounds, offering a wealth of novel and diverse possibilities. Accessing this uncharted territory is crucial, yet the immense computational demands make accurate exploration a formidable challenge. Innovative solutions are needed to efficiently navigate and mine this untapped space, ensuring both accuracy and synthesizability, to fuel the future of drug discovery and development.
Introducing exaScreen, our cutting-edge virtual screening software that expertly navigates ultra-large synthesizable chemical libraries, harnessing the power of Artificial Intelligence (AI) and Quantum-Mechanics (QM) algorithms to tackle the immense computational challenges of untapped chemical spaces. Employing a superior 3D molecular representation based on electrostatic, steric, and hydrophobic interaction fields, exaScreen utilizes advanced chemotype-agnostic descriptors to identify new, diverse, synthesizable, and purchasable hits. Accelerate your drug discovery journey and enhance your Intellectual Property (IP) with exaScreen’s unparalleled capabilities.
Chemical
Features
Applications
exaScreen requires only one input file specifying a reference or a set of references molecules.
Multiple basic and advanced options (minimization, conformer generation, charges and field generation, …) are available during the configuration step. Once the reference/s are prepared, they can be used for ultra-large library exploration with different parameters. exaScreen compares molecules using accurate 3D molecular descriptors based on the fields of interaction.
The result is a set of new, diverse and synthesizable molecules that can be purchased for experimental assays.
Have your own building block and reaction library? What to explore existing ultra-large chemical spaces?
exaScreen Intra provides a seamless integration of your own building blocks and reactions to enable you performing searches of your own chemical space in 3D using Pharmacelera’s unique descriptors.
Connect exaScreen to your database and start a no precedent exploration of novel hits.
exaScreen is available through services. Contact our team to set up a call and discuss your project needs. Our CADD experts will analyze and provide a customized solution to meet your requirements.
You can also access the technology through a software license. You will have the freedom to run exaScreen software on your own IT infrastructure, providing you complete control.
Expert CADD consultants
Custom project definition
Fee for service or FTE
Run on your IT infrastructure
Scalable solution
Updates and support included
exaScreen is available as a service. Contact our team to set up a call and discuss your project needs. Our CADD experts will analyze and provide a customized solution to the needs of the project.
You can also access to the technology through a software license. You’ll have the freedom to run exaScreen software on your own hardware, giving you complete control.
Run on your IT infrastructure
Scalable solution
Updates and support included
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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