Материалы за 23.12.2011

Schrodinger Suite - програмный пакет для молекулярного моделирования и квантово-химических вычислений.

Schrödinger provides a complete suite of software that addresses the challenges in pharmaceutical research. For structure-based drug design, Prime is an accurate protein structure prediction package; Glide performs accurate, rapid ligand-receptor docking; Liaison predicts binding affinity; and QSite can be used to study reaction mechanisms within a protein active site. Schrödinger also provides Phase for ligand-based pharmacophore modeling, and QikProp for ADME properties prediction of drug candidates. In addition, LigPrep is a rapid 2D to 3D conversion program that can prepare ligand libraries for further computational analyses. And most recently, Schrödinger introduced CombiGlide for focused library design, and Epik for accurate enumeration of ligand protonation states in biological conditions.

Furthermore, Schrödinger offers products that take advantage of the latest technological advances in computational chemistry. Jaguar, the high-performance ab initio quantum mechanics application, and MacroModel, the most trusted name in molecular modeling, have been widely applied to address the full range of chemical research from materials to life sciences. Strike is a chemically aware statistical package for examining structure-property relationships.

Maestro is the graphical user interface for all of Schrödinger's computational programs and provides a powerful, fully-integrated molecular visualization and analysis environment.