The Rosetta software for macromolecular modeling, docking and design is extensively used
in laboratories worldwide. During two decades of development by a community of …

Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …

Molecular docking is a computational method for predicting the placement of ligands in the
binding sites of their receptor (s). In this review, we discuss the methodological …

Abstract Several studies in Bioinformatics, Computational Biology and Systems Biology rely
on the definition of physico-chemical or mathematical models of biological systems at …

Protein–protein interactions represent an exciting and challenging target class for
therapeutic intervention using small molecules. Protein interaction sites are often devoid of …

Over the past decade, protein-protein interactions have emerged as attractive but
challenging targets for therapeutic intervention using small molecules. Due to the relatively …

The exponential growth of available biological data in recent years coupled with their
increasing complexity has made their analysis a computationally challenging process …

Protein-protein interactions play key roles in all biological processes, motivating numerous
campaigns to seek small-molecule disruptors of therapeutically relevant interactions. Two …

El cribado virtual basado en estructuras es una técnica in silico utilizada para filtrar grandes
bases de datos de compuestos en busca de moléculas que tenga una actividad deseada …

Nitric oxide reductase (NOR) is a membrane-bound metalloenzyme in the denitrification
pathway of many bacteria. NORs are structurally homologous to subunit I of HCOs (heme …