Pharmacelera is pleased to announce a collaboration with Iktos in Artificial Intelligence supported Drug Discovery

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Iktoswill 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. “Pharmacelera offers an original, scientifically sound, and meaningful way of describing molecules, with excellent further applicability for Machine Learning and Artificial Intelligence driven Drug Discovery programs”, […]


Computational Chemistry in Blood Brain Barrier penetration for CNS Drug Discovery

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The challenges of CNS Drug Discovery  In the last decades, few clinically active drugs for brain disorders were identified, and many research projects have been abandoned because of drawbacks in the drug discovery pipeline. One of the main CNS drug discovery challenges, is to understand the mechanisms that govern blood–brain barrier permeability. This is mainly due to the physical restriction of the membrane as well as the activity of efflux transporters present, that create an obstacle to drug delivery into […]


Pharmacelera Summary 2020

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By Enric Gibert – Jan. 11, 2021 No doubt that 2020 was a challenging year. We sincerely hope you, your colleagues, and family remain safe and healthy and were able to go through the pandemic. However, it has also been Pharmacelera’s best year so far and we look forward to beginning 2021 with energy and […]