A surface site interaction point methodology for macromolecules and huge molecular databases
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24695
Abstract: Determining the position and magnitude of Surface Site Interaction Points (SSIP) is a useful technique for understanding intermolecular interactions. SSIPs have been used for the prediction of solvation properties and for virtual co‐crystal screening. To… read more here.
Keywords: methodology; molecular databases; site interaction; surface site ... See more keywords
A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data.
Sign Up to like & getrecommendations! Published in 2018 at "Future medicinal chemistry"
DOI: 10.4155/fmc-2018-0076
Abstract: Virtual screening has become a widely used technique for helping in drug discovery processes. The key to this success is its ability to aid in the identification of novel bioactive compounds by screening large molecular… read more here.
Keywords: virtual screening; molecular databases; screening; review ligand ... See more keywords