A chemistry friendly system integrating drug design tools and a consistent visual interface

presentation · 6 years ago
by Xin Zhang (Cubist)
MarvinSketch MarvinView

Drug discovery today is challenging with metabolism and toxicity playing key roles. Here we present a web based system created at Cubist to allows scientist to use QSAR models and other computational tools, created by the Discovery Informatics group, to assist their drug design. We integrated the system with technologies such as Marvin to manage and visualize chemical data with a standardized user interface. A case study optimizing predicted sites of metabolism with visualization using the Marvin API will be presented.

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