Pre-clinical experimentation software tools | Drug discovery data analysis

Helps to increase the efficiency of drug discovery in vivo studies. PopED lite can be used in real drug discovery projects, it is simple to use, fast and intuitive. It fits a short design-execution cycle and allows the user to proceed interactive experimental design. The tool was designed thank to a cross-disciplinary effort. It aims to bring optimal design into the regular workflow of preclinical animal experiments in the pharmaceutical industry.

Supplies several tools for in-silico drug development. myPresto contains (i) a docking program between a receptor protein and drug candidates; (ii) a ligand binding pocket finder; (iii) a small-compound structure library; and (iv) a MD simulation engine which implemented two features: a multi-GPU accelerated parallelization scheme and the zero-multipole summation method.