Advanced Automatic Generation of 3D Molecular Structures

poster · 12 years ago
by Adrián Kalászi, Gábor Imre, Ödön Farkas, Imre Jákli (Eötvös Loránd University)
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The efficiency of 3D structure based HTS (high throughput screening) tools also can be enhanced by employing conformational analysis to yield multiple valid structures. Our approach utilizes a composition of several methods ranging from pure rule based1, multi dimensional distance geometry method2 to stored substructure lookup features in a flexible software framework. The actual implementation is a highly portable JAVA software, which fits in a broad scale of applications: it can be used in small web drawing applets3 as well as a standalone database processing component.

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