Publications
Quantum mechanical-based strategies in drug discovery
By Tiziana Ginex and Fernando Martin The ever-increasing accessible chemical space opens the door to the search for new chemical matter for
August 22, 2024
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By Tiziana Ginex and Fernando Martin The ever-increasing accessible chemical space opens the door to the search for new chemical matter for
High-Performance Computing (HPC) has become a priority in Europe and it is called to be a strategic resource for the economic competitiveness [1].
Despite the large number of advances in the scientific and technical field underlying the drug discovery process (DNA sequencing, molecular biology, structural
Tautomerism, ionization and chirality are important factors to consider when building a compound library or when finding new hits. Tautomerism and ionization The
Computational chemistry has been embraced by drug discovery as a key complementary technology to medicinal and organic chemistry [1]. For instance, several
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
Does the accuracy of quantum-mechanical (QM) descriptors at density functional theory (DFT) level justify its computational requirements for molecular superposition? In this
[span4] Our work in new hydrophobic molecular models for 3D molecule representation has been just published in the Journal of Molecular Modeling.