27 research outputs found
Ferrous ammonium sulphate hexahydrate Mössbauer revisited: A combined 57Fe Mössbauer and X-ray single crystal study
The evolution of atom parameters under changing external conditions by time-of-flight single crystal neutron diffraction
Crystal structure and thermal behaviors of the tetrapotassium salt of octahydroimidazo-[4,5-d]imidazol-1,3,4,6-tetrasulfonic acid (TACOS-K)
Molecular docking for predictive toxicology
Molecular docking is an in silico method widely applied in drug discovery programs to predict the binding mode of a given molecule interacting with a specific biological target. This computational technique is today emerging also in the field of predictive toxicology for regulatory purposes, being for instance successfully applied to develop classification models for the prediction of the endocrine disruptor potential of chemicals. Herein, we describe the protocol for adapting molecular docking to the purposes of predictive toxicology