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Novel synthesizable hits from a 3D limitless space

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 Problem

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.

Unfeasible to
navigate

Disk
storage

Synthesizability

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.

Ultra-large
chemical space

Unique and diverse
scaffolds

Synthesizable
compounds

All the benefits

Chemical

  • Access a vast and unexplored chemical space (31B compounds).
  • Identify novel hits from EnamineREAL database that can be purchased directly.
  • Discover new molecules missed by other methodologies.
  • Find alternative scaffolds not covered by existing IP.

Features

  • Advanced and accurate 3D molecular representation.
  • High-quality parametrization using Quantum-Mechanics derived calculations.
  • Highly accurate field-based molecular alignment.
  • Purchasable building block libraries and multiple chemical reactions.
  • Enamine REAL (48B compounds) and Wuxi GalaXi (18B compounds) databases integration
  • Easy setup and configurable virtual screening.

Applications

  • Virtual screening.
  • Scaffold hopping.
  • Fragment-based screening.
  • Molecular alignment.

Workflow

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.

Access

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.

Services

Expert CADD consultants

Custom project definition

Fee for service or FTE

Software license

Run on your IT infrastructure

Scalable solution

Updates and support included

Access

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.

Services

Expert CADD consultants

Custom project definition

Fee for service or FTE

Software license

Run on your IT infrastructure

Scalable solution

Updates and support included

PharmScreen or exaScreen

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.

Select the right discovery tool

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

Descriptors

3D QM-derived hydrophobic molecular field descriptors

Library Size

Millions of Compounds
Billions of Compounds

Search Engine

Full Library Enumeration
Building Blocks

Delivered Molecules

Synthesizable compounds from vendors
or from your libraries
Synthesizable compounds from building blocks
Choose for commercial and proprietary libraries screening up to 10M
Choose to explore libraries such us Enamine REAL and obtain synthesizable compounds
QM-derived hydrophobic molecular field descriptors
Few Millions of Compounds
Billions of Compounds
Full Library Enumeration Search Engine
Building Blocks
Search Engine
Purchasable compounds from vendors
Synthesizable compounds

Contact

CONTACT INFORMATION

HEADQUARTERS

Torre R, 4a planta, Despatx A05, Parc Científic de Barcelona (PCB). C/ Baldiri Reixac 4-8 08028 Barcelona