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 […]

Scripts

RDKit conformation generation script

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Conformer generation is one of the first and most important steps in most ligand based experiments, particularly when the ligand’s 3D structure is unknown. For example, the quality of the conformers could affect the results of virtual screening experiments. At Pharmacelera we have written a python script to generate conformations with RDKit1, one of the […]