Category Archives: Publications

PharmScreen field-based alignment outperforms traditional solutions

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…
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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 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.…
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New paper published in the Journal of Molecular Modeling

[span4] Our work in new hydrophobic molecular models for 3D molecule representation has been just published in the Journal of Molecular Modeling. This paper is the result of the work of researchers from the Computational Biology and Drug Design Group from the University of Barcelona, the Dipartamento di Scienze degli Alimenti from the University of…
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New paper published in the Journal of Computational Chemistry

Our work in new hydrophobic molecular models for 3D molecule representation has been just published in the Journal of Computational Chemistry. This paper is the result of the work of researchers from the Computational Biology and Drug Design Group from the University of Barcelona, the Dipartamento di Scienze degli Alimenti from the University of Parma,…
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