Pharmacelera and Chemspace drive ultra‑large‑scale 3D virtual screening with a new integrated solution

Pharmacelera, a deeptech company based at the Barcelona Science Park of the University of Barcelona (PCB‑UB) that pushes the boundaries of computational technologies applied to drug discovery, and Chemspace, a global provider of small molecules and drug discovery services, have announced the launch of a powerful new joint solution that integrates Chemspace Freedom Space 5.0 with Pharmacelera’s flagship virtual screening platform, exaScreen®.

This launch provides researchers with unprecedented access to synthetically tractable chemical space combined with cutting-edge computational methods for hit discovery.

As the pharmaceutical industry increasingly turns to ultra-large libraries to identify novel hits, the challenge lies in navigating chemical diversity accurately while ensuring synthetic feasibility. The new joint solution directly addresses this challenge by combining Pharmacelera’s advanced 3D Quantum-Mechanics (QM) and Machine Learning (ML)-driven algorithms with the Chemspace Freedom Space, a curated collection of 296 billion chemically diverse and highly synthesizable compounds.

With this launch, researchers will be able to conduct accurate and efficient virtual screening across the Chemspace Freedom Space, rapidly source and synthesize compounds for experimental validation, expand opportunities to generate novel Intellectual Property (IP) through unexplored chemical space and streamline the path from virtual prediction to real-world testing.

“Freedom Space 5.0 was built to give researchers access to unprecedented chemical diversity while solving one of virtual screening’s most persistent challenges — synthetic accessibility. Integrating Freedom Space 5.0 with exaScreen® combines the scale of 296 billion synthesizable compounds with Pharmacelera’s algorithms, enabling accurate virtual screening across an ultra-large yet tractable chemical space. This combination gives researchers a truly powerful tool to identify novel, high-quality hits that would remain undiscovered with conventional libraries and screening approaches”, explains Olga Tarkhanova, PhD, CEO de Chemspace.

“Leveraging the information contained in ultra-large chemical spaces through highly accurate 3D algorithms is key to accelerating and strengthening intellectual property in modern drug discovery. We are thrilled to collaborate with Chemspace to apply our accurate 3D QM- and ML-based algorithms to Freedom Space 5.0 , giving researchers access to a truly tractable and innovative chemical space”, afirms Enric Gibert, PhD, CEO de Pharmacelera.

» Link to the news:Pharmacelera website [+]

Image: Pharmaceleras office at the Barcelona Science Park. Image / Pharmacelera