Name: AI/ML-enabled growing of small molecules inside protein cavities
Start: 2026-04-22T09:30:00+02:00
End: 2026-04-22T12:00:00+02:00
Location: Parc Científic de Barcelona - Sala Dolors Aleu - Edifici Clúster II

$AI\/ML-enabled growing of small molecules inside protein cavities$

How to anticipate and address early both pre-clinical toxicity and post-marketing safety
About this Event

In this presentation, organised by and , the attendees will be offered a hands-on session on how to anticipate and address early both pre-clinical toxicity and post-marketing safety and, in a complete change of paradigm from virtual screening to smart generation, will learn about our new concept on AI-/ML-enabled growing of small molecules from fragment seeds within protein cavities of difficult-to-treat targets.

Chemotargets is a Barcelona-based biotechnology company founded in 2006 by Dr. Jordi Mestres. Its mission has always been to accelerate and optimise the process of creating new medicines, reducing the time, costs and risks associated with traditional pharmaceutical development. In 2017, the company developed CLARITY®, a computational platform to predict the off-target pharmacology of small molecules as a means to anticipate potential mechanistic adverse reactions. The product was quickly adopted by pharmaceutical companies worldwide and the FDA. In 2022, CLARITY® was licensed exclusively to Chemical Abstracts Service to become the technology foundation of CAS BioFinder, the new discovery intelligence platform by CAS.

In the past two years, Chemotargets has evolved from a company focused on software development to a biotechnology company with its own drug discovery projects, especially in the field of oncology and rare diseases. In addition, it maintains a network of international collaborations with academic institutions, pharmaceutical companies and regulatory bodies, consolidating its position as a global reference in the application of artificial intelligence to the development of new medical treatments.

Agenda

09.30 - 09.45 Introducció by Grisha Domakowski, PCB’s Commercialization and Communication Director

09.45 - 10.15 - Jordi Mestres, Chemotargets Founder & CEO

10.15 - 10.45 - Elisabet Gregori, Product Manager, Chemotargets

10.45 - 11.15 - Xavier Jalencas, Generative Drug Discovery Unit, Chemotargets

11.15 - 11.20 - Q&A

11.20 - 11.45 - Coffee networking

About the speakers

The session will be introduced by Jordi Mestres, founder and CEO of Chemotargets. Jordi has over 30 years of experience and expertise in all aspects of computational drug discovery, from software development to project management. He is the recipient of the prestigious Hansch Award from the QSAR, Chemoinformatics and Modelling Society (2006) and a Fellow of the Royal Society of Chemistry (2018).

Elisabet Gregori, PhD, is a Product Manager and Computational Biologist with over 15 years of experience bridging drug discovery and data science. She was formerly a Lab Head at Novartis, where she led computational chemistry initiatives in phenotypic-based drug discovery, and currently oversees the development of predictive safety modeling platforms at Chemotargets. She holds a PhD in Life and Health Sciences from UPF and did her postdoctoral research at UCSF.

Xavier Jalencas received a BSc in Biology from Pompeu Fabra University in 2005. He completed his PhD in Biomedicine at the same university in 2013 within the Systems Pharmacology Group under the supervision of Dr. Jordi Mestres. After a postdoctoral stay in the group, he joined Chemotargets in 2019, where he currently leads the Generative Drug Discovery Unit, applying AI-driven methods to address challenging drug targets.