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Recent posts


What is Eroom’s Law?

Despite the large number of advances in the scientific and technical field underlying the drug discovery process (DNA sequencing, molecular biology, structural

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RDKit User Group Meeting

Enric Herrero, Pharmacelera’s CTO, is giving a talk about conformation generation at the RDKit User Group Meeting, held in Berlin from Sept

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Quantum-mechanical descriptors

Does the accuracy of quantum-mechanical (QM) descriptors at density functional theory (DFT) level justify its computational requirements for molecular superposition? In this

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Multi-reference strategy

This image shows a successful small-molecule alignment using a multi-reference strategy on a set of D2/D4 inhibitors. As it can be observed,

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