Scripts

The problem of selecting the best compounds

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Preselecting the final compound after a virtual HTS campaign is not an easy task. Once the screening tool has ranked all the molecules based on a score, the researcher has to make the final selection, a more complex task than simply choosing the best-ranked molecules from the list. Pharmacelera has developed a Jupyter Notebook to […]

Science

Ligand-based methods as potential solutions to GPCR drug discovery limitations

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G protein-coupled receptors (GPCRs), also known as heptahelical or 7-transmembrane receptors, are the largest family of membrane receptors. They are implicated in many human pathologies, and they represent an exceptionally important class of receptors to be studied, as they are crucial to key physiological functions from neurotransmission to cell growth to blood pressure regulation. A […]

Partnerships

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”, […]

Science

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 […]