High-Performance Computing (HPC) has become a priority in Europe and it is called to be a strategic resource for the economic competitiveness [1]. It is used
Despite the large number of advances in the scientific and technical field underlying the drug discovery process (DNA sequencing, molecular biology, structural biology, HTS, bioinformatics…)
Tautomerism, ionization and chirality are important factors to consider when building a compound library or when finding new hits. Tautomerism and ionization The interactions between a
Computational chemistry has been embraced by drug discovery as a key complementary technology to medicinal and organic chemistry [1]. For instance, several big pharmaceutical companies
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
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
[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
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
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