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 to model complex phenomena and is applied in fields such as Life Sciences, Physics, Climate research, Security or Engineering. HPC is also able to provide a high Return on Investment for […]
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…) as well as the improvements in the management area, the efficiency of the drug discovery R&D has not followed an increasing trend. This observation has been named by Jack W. […]
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 ligand and a target protein can be significantly affected as a result of tautomerism and ionization, potentially having a direct impact when identifying new hits for a given receptor. Hence, […]
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 arrange research divisions into smaller groups of cross-disciplinary researchers including computational chemists as primary stakeholders operating in a biotech environment [2]. Medicinal chemistry CROs and computational chemistry What is the […]