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.

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).

GlaxoSmithKline. GSK is one of the leading pharmaceutical companies worldwide whose purpose is to help people do more, feel better and live longer. As an organization that pays special attention to scientific and technical know-how and talent, it promotes the contact between their top-notch research groups and external organizations. Pharmacelera and GSK have two co-signed publications in relevant chemistry journals in which we have explored the importance of molecular descriptors that capture the hydrophobic / lipophilic profile of molecules to better understand ligand-receptor interactions.

Knime. Knime is the reference developer of open software solutions for data-driven innovation through their Analytics Platform. We are a Knime 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.