The BioCryst group of the Institute of Crystallography of Bari is a multidisciplinary research team carrying out basic and applied research activities that range from the development of crystallographic methodologies...
X-ray powder diffraction is an indispensable method of material investigation, characterization and quality control. It has many salient features and advantages that promote its wide range use. It has numerous...
The development of fast, reliable and high-throughput screening tools deserves the attention of research in the fields of medical diagnostics, food safety, toxicology and ultimately of the industry in order...
We present DeLA-Drug,1 a recurrent neural network (RNN) model conceived for data-driven generation of drug-like compounds. DeLA-Drug captures the syntax of SMILES strings of more than 1 million molecules belonging...
The present proposal envisages the investigation of the potentiality of REBCO high temperature superconductors (HTS) in high field (10 - 18 T) and low temperature (< 20 - 30 K)...
Cu homeostasis is primarily regulated by soluble and membrane transporters that exchange the metal ion between the cytosolic and extracellular compartments, in order to maintain the concentration in a narrow...
Mechanistic enzymology of pharmacological targets by means of crystallographic, computational and kinetic techniques
Molecular dynamics simulations of biological macromolecules aimed at: i) getting insights into their dynamic properties; ii) identifying the conformational/functional effect of point mutations responsible for genetic diseases.
Application of structure- and ligand- based methodologies for the development of models able to predict the bioactivity/toxicity of small molecules. The ultimate aim is that of providing clues for the...
Development, validation and application of machine learning and deep learning algorithms for the automated generation (de-novo design) of bioactive compounds.
