Enamine's molecular modelling department is developing targetted libraries against the most important enzyme classes: proteases, kinases, GPCR, and ion channels
Taking advantage of the state-of-the-art software and expertise in organic chemistry, experienced personnel of Enamine's Molecular Modeling Department and Kiyv National Taras Shevchenko University elaborate target-oriented libraries using structure-based design and docking methodologies.
Enamine says that thorough analysis of literature data and science trends allows it to pick the most interesting and challenging tasks to solve.
The molecular modelling department of the company is developing targetted libraries against the most important enzyme classes: proteases, kinases, GPCR, and ion channels.
Carefully selected by in silico screening and validated by in vitro assays, they provide the shortest way to peak up active compounds from entire Enamine database.
An advanced screening approach is used to form the targeted libraries.
"Our molecular modelling department", comments head of the molecular modeling department Galina Dubinina, "also designs focused libraries that are selectively aimed at a particular enzyme. "Molecular dynamics simulation as well as ab inito calculations is widely utilised to get insights into specificity of a particular target.
"Thorough analysis of the targeted structures allows us to discriminate only the most active of them that are expected to be selective against the target".
