Novel hits for challenging targets

A field-based virtual screening software package designed to find candidate molecules with larger chemical diversity.

The Problem

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.


Intellectual property

Undesired properties


PharmScreen Logo

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.

Chemical diversity


Overcome limitations


Drug repurposing


New libraries

Create new

All the benefits

  • Increase the chemical diversity of your candidate molecules
  • Enrich your compound library
  • Find alternative skeletons not covered by existing IP
  • Overcome pharmacological limitations of your hits
  • Evaluate the selectivity of your hits for target / anti-target
  • Repurpose your candidate molecules


  • Advanced ligand preparation for accurate 3D modeling
  • High quality parameter calculation
  • Highly accurate field-based molecular alignment
  • Compatible with most commercially and public libraries
  • Simple integration using command line or KNIME modules
  • Easy setup and full configuration


  • Virtual screening campaigns
  • Scaffold hopping identification
  • Fragment-based screening
  • Molecular alignment
  • Mechanism of action Analysis



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

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


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




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