We believe that collaborations (and cross-disciplinary collaborations especially) are the appropriate mechanism to build solutions with greater impact. Hence, we are a company that is always looking for win-win collaborations and partnerships with organizations that share our mission and values.


Knime. Knime is the reference developer of open software solutions for data-driven innovation through their Analytics Platform. We are a Knime technology partner and, as such, we have developed different Knime modules around Pharmacelera’s technology. Such modules enable Knime users a fast, easy and intuitive access to advanced data science, aligned with Knime’s goals, and a simple integration with existing workflows.

Iktos develops disruptive Artificial Intelligence technologies for de-novo drug design, focusing on multi parametric optimization (MPO). The company’s algorithms are based on state-of-the-art generative models and Iktos’s own internal research effort.  These deep learning models enable the design of novel, druggable and synthesizable molecules under the constraint of a given blueprint, with unprecedented speed and performance. Iktos will apply Pharmacelera’s accurate Quantum-Mechanics (QM) hydrophobic molecular 3D descriptors via the software package PharmQSAR to develop Machine Learning (ML) predictors for key molecular properties in de-novo drug discovery

Scientific collaborations

Universitat de Barcelona: The Computational Biology and Drug Design Group (CBDD) from the University of Barcelona is one of our key partners in the research and development of novel and more accurate software models for Computer-Aided Drug Design. The CBDD group has an extensive publication record in computational biology and drug discovery that complements Pharmacelera’s expertise. Our collaboration has led to the development of new molecular descriptors that are integrated into Pharmacelera’s solutions and to a joint drug discovery project targeting malaria.

logo ccdc

Cambridge Crystallographic Data Center (CCDC): CCDC is a world-leading organization in structural chemistry data, software and knowledge for materials and life science research and application. We are working together to explore synergies and complementarities between our computational technologies. Our first step in this regard is to study how structure-based in-silico technologies (e.g. GOLD, CCDC’s state-of-the-art docking software) and ligand-based tools (PharmScreen®, Pharmacelera’s flagship virtual screening software) can be used together to improve the quality of virtual screening campaigns.


Università degli Studi di Milano. The Drug Design Laboratory from the Pharmaceutical Science Department is a reference research lab in the field of computational methods applied for early drug discovery. Pharmacelera and the group led by Professor Alessandro Pedretti are working together on the usage of superior molecular descriptors for an accurate prediction of metabolism by means of Machine Learning and Quantitative Structure-Property Relationships (QSPR).

helmholtz logotype for collaboration with Pharmacelera

Helmholtz institute for Pharmaceutical Research Saarland (HIPS), which is a branch of the HZI, will utilize PharmScreen®, a field-based high throughput virtual screening software package, to identify hit compounds with wider chemical diversity. HZI is Germany’s largest academic institution dedicated exclusively to infection research. In line with its mission, the centre develops new strategies for the early detection, prevention, and treatment of infectious diseases. HZI researchers investigate bacterial and viral pathogens of high clinical relevance, elucidate their interactions with the host‘s immune system and explore new ways to prevent and combat infections.

If you perceive potential synergies with us and you share our culture, do not hesitate to contact us!