One of the major challenges in human genetics is to identify functional effects of coding and non-coding single nucleotide variants (SNVs). In the past, several methods have been developed to identify disease-related single amino acid changes but only few tools are able to score the impact of non-coding variants. Among the most popular algorithms, CADD and FATHMM predict the effect of SNVs in n...

Drug discovery and development is a very challenging, expensive time-consuming process. Impressive technological advances in computer sciences molecular biology have made it possible to use computer-aided drug design (CADD) methods various stages of the pipeline. Nowadays, CADD presents an efficacious indispensable tool, widely used medicinal chemistry, lead rational synthesis novel compounds. ...

Molecular simulations play important roles in computer-aided drug design (CADD). Especially, these calculations are useful for the analyses of 3D structures of biopolymers, such as proteins, nucleic acids or sugar chains, in structure-based drug design (SBDD) trials. The molecular dynamics (MD) simulation is most widely used for the molecular simulations of biopolymers, and it plays significant...