Advanced Automatic Generation of 3D Molecular Structures

poster · 14 years ago
by Adrián Kalászi, Gábor Imre, Ödön Farkas, Imre Jákli (Eötvös Loránd University)

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.