MODSIM Pharma

We are happy to announce the release of Memprot.GPCR-ModSim, amazing work developing this code in collaboration with Uppsala University and Leiden Academic Centre for Drug Research , try it out, freely accessible!

Our co-founder Hugo Gutiérrez de Terán writes in Spanish about the relevance of the2024 Noble prize to Baker, Hassabis and Junker for the advances in computational protein structure prediction and protein design. A big support to our products, our extended version of #GPCR-MODSIM now connects with #AlphaFold2 and #AFdb to retreive the structure of any membrane protein (stay tuned, manuscript to come soon!).

Extract the hidden chemical novelty and diversity contained in your Corporate chemical space using 3D QM-based descriptors! Turn your in-house validated collection of building blocks and chemical reactions into a unique ultra-large chemical space searchable with our breakthrough exaScreen® technology. exaScreen-intra is a newly developed functionality that will allow you to convert, in a few steps, the Corporate chemical knowledge (your preferred building blocks and chemical reactions) into a unique chemical space, that is only accessible by you. Using our unique 3D molecular field descriptors based on quantum mechanics approaches (exaScreen) will help you reveal the needle in the haystack. Get the most out of your corporate library with exaScreen-intra! #drugdiscovery #exaScreen #exaScreenintra #computationalchemistry #artificialintelligence #ai 

QligFEP and QresFEP, featured on a recent review on Free Energy Methods on Drug Discovery on ACS Publications . Researchers from Westlake University highlight the computational efficiency of our approach and the excellent agreement with experimental results on optimization projects.

Now available open-access the last #structurebased ligand design project using Q-ligFEP by the academic lab of our co-founder Hugo Gutiérrez de Terán.

We are thrilled to announce a collaboration with Pharmacelera and the Leiden Academic Centre for Drug Research (LACDR). This project aims to identify new bio-active chemical entities for the C-C chemokine type 2 receptor (CCR2). This collaborative project made possible by master’s student Donald van Pinxteren, highlights the synergy between computational tools and experimental expertise. Donald will use Pharmacelera’s #exaScreen for the identification of new compounds in ultra-large chemical libraries using 3D molecular field descriptors derived from quantum mechanics. The selected hits in conjunction with other CADD tools will be further experimentally validated by LACDR. In parallel, the compounds will be analyzed using our proprietary #FEP technology to optimize, prioritize and propose new compounds, which will again be experimentally validated. #DrugDiscovery #ComputationalChemistry #MODSIMPharma #Pharmacelera #LACDR #CCR2 #FEP #VirtualScreening

Congratulations to Finlay Clark for his excellent work for efficient computation of Absolute Binding Free Energies, awarded with the poster prize sponsored by Modsim Pharma at the Free Energy Workshop 2024 in Leiden! A great experience to cosponsor poster prizes of #alchemy2024 with Acellera Therapeutics

Our GPCR ligand binding affinity prediction models on GPCRs presented by Tana Tandaric and Rosalie Drinkwaard at the Free Energy Workshop in Leiden #alchemy2024 #gpcr #cadd

As part of a new #MeetTheTeam series, we introduce Marc Willuhn, the Chief Business Officer (CBO) for MODSIM Pharma! Marc brings a wealth of experience to our team, with a PhD in organic chemistry and over 20 years in the drug development field. He has held international leadership roles and now serves as a freelance consultant, specializing in heading CMC for startup companies with preclinical or clinical assets. But Marc's impact goes beyond his resume. Back in 2019, he mentored Willem Jespers, one of our co-founders, during his PhD as part of the Mentor4Research program at Uppsala University Innovation. Since then, he has been supporting MODSIM Pharma with market research and business development activities, leveraging his extensive network to connect us with potential customers. Beyond that, Marc enjoys spending time outdoors with his family in activities like kayaking, sailing, running, skiing, etc. Recently, he and his wife have even taken up ballroom dancing, adding a touch of elegance to their hobbies. For aspiring professionals, Marc offers valuable career advice: "Prioritize education, seek renowned mentors, and embrace opportunities for growth, whether through internships or studying abroad." And like Marc, "find meaning in your work—there's nothing quite like being part of groundbreaking achievements." Connect with Marc to learn more about his journey and expertise! 🌟 #TeamIntroductions