Protein tertiary structures exhibit an observable degeneracy in nature. This paper examines the connection between a protein motif’s abundance in nature and its designability as measured by in silico methods. After generating a set of protein structures, we evaluated each structure’s abundance in nature, ratio of possible contacts (contact degree) and in silico designability. Our results showed...

In silico experimental modeling of cancer involves combining findings from biological literature with computer-based models of biological systems in order to conduct investigations of hypotheses entirely in the computer laboratory. In this paper, we discuss the use of in silico modeling as a precursor to traditional clinical and laboratory research, allowing researchers to refine their experime...

CAESAR and the REACH legislation REACH is the new European legislation for the safe use of chemicals [1]. It is an enormous initiative, which requires information for all chemicals which are currently on the market in Europe in quantities above one tonne per year. A huge amount of data on each compound is required, and alternative methods to direct experimentation such as in silico models are l...

The use of methods at molecular scale for the discovery new potential active ligands, as well previously unknown binding sites target proteins, is now an established reality. Literature offers many successful stories compounds developed starting from insights obtained in silico and approved by Food Drug Administration (FDA). One most famous examples raltegravir, a HIV integrase inhibitor, which...

Five primaquine (PQ) analogues have been isolated by peroxydisulfate oxidation and were tested for antimalarial activity against Plasmodium yoelli infected mice. To develop them as promising antimalarial agents in-silico druglikeness studies were carried out. The analogue 6-Methoxy-5,8-di-(4-amino-1-methylbutyl-amino)-quinoline [P1] was found to be promising antimalarial agent as it was found n...