Publications

PharmScreen field-based alignment outperforms traditional solutions

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PharmScreen field-based alignment outperforms traditional solutions by taking into account relevant ligand characteristics related with ligand-receptor interaction.PharmScreen superior alignment allows finding better leads in a drug discovery project. In this figure, we can see how two cdk2 inhibitors are aligned by PharmScreen in comparison with traditional shape-based tools. The hydrophobic fields of the two ligands […]

Publications

Quantum-mechanical descriptors

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Does the accuracy of quantum-mechanical (QM) descriptors at density functional theory (DFT) level justify its computational requirements for molecular superposition? In this graph, we compare the results obtained with DFT (B3LYP) with semi-empirical (RM1) methods (less computing requirements) using the same hydrophobic descriptors in both cases. The two methods show comparable results, except for HIV. […]