Macromolecular Structure Notation, Editing and Registration

presentation · 12 years ago
by Tianhong Zhang (Pfizer)
MarvinSketch MarvinView MarvinSpace

While many software systems exist for small molecule structure representation, drawing and registration and are widely used by biotech/pharmaceutical companies in small molecule drug discovery, there is no system available designed specifically for large molecules. This talk begins with a review of the challenges in large molecule structure representation and the shortcomings in using small molecule systems for large molecules. A notation language to represent large molecule structure will be presented, and examples will be provided on how to use it for modified oligonucleotides and peptides. A Graphic User Interface (GUI) tool will then be presented to demonstrate how to construct a complex large molecule structure, such as siRNA with chemical modifications. Finally, the talk will discuss a large molecule registration system, with focus on structure uniqueness checking, validation and verification.