Computational Chemistry
Software YellowPages
The Catalyst Environment
The Catalyst environment was designed for use by the practicing chemist and computational expert alike, stressing ease-of-use and a directed task-oriented approach. Catalyst unifies hypothesis generation, pharmacopore identification, and 3D database searching into a single environment to accelerate the discovery of novel therapeutics.
Catalyst Databases provide hundreds of thousands of potential lead compounds, accessed through Catalyst's advanced information retrieval, analysis, and simulation capabilities. Databases include ACD, Derwent WDI, and BioByte Master File.
Catalyst/HYPO generates conformational models of compounds and 3D hypotheses to explain variations of activity with the structure of drug candidates. This helps you to concentrate experiment on likely active compounds. Catalyst/HYPO operates on whatever range of activity data is available.
Catalyst/INFO builds and administers databases of 3D structures from your own corporate or project data. Extensive ties are provided to MDL ISISTM data.
Catalyst/SHAPE takes a specified 3D conformation and identifies compounds that can possess similar 3D shapes. Catalyst/SHAPE complements the powerful pharmacophore and hypothesis-based searching also available within Catalyst.
Catalyst Visualizer provides an easy-to-use modeling, 3D query editing, hypothesis generation, and structure search environment for collaborative studies by molecular modeling experts and practicing chemists.
ConFirm generates coverage-based conformational models for exploring energetically accessible flexibility in large libraries of compounds.
DBServer identifies leads by using a hypothesis/pharmacophore that may include binding features, structural and property constraints, as a search query against databases containing hundreds of thousands of molecules. DBServer considers fully 3D flexibility, while at the same time delivering unparalleled performance. DBServer comes preloaded with the Maybridge catalog and NCI databases.
HipHop performs feature-based alignment of a collection of compounds onto a pharmacophoric hypothesis. HipHop is used to match features, such as surface-accessible hydrophobes, surface-accessible hydrogen bond donors/acceptors, and charged/ionizable groups, against candidate molecules or searches of 3D databases.
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