Summary Interactive molecular graphics plays an important role in every stage of the drug design process. The technology of molecular graphics has advanced considerably over the past 30 years, both in terms of hardware features for advanced rendering and computation, and in terms of software environments for rapid, flexible and extensible program development. This paper discusses the role of interactive computer graphics in rational drug design, from structure determination, computation and analysis, through prediction and design, to communication and presentation. The emphasis is on the new trends in the technology, and how they can be utilized to facilitate and improve the various stages of the process. 相似文献
We propose a graphic tool for curating molecular interaction networks constructed from the literature by information extraction (IE). In order to turn preliminary results from IE into useful biomedical resources, we propose to use a controlled environment in which visualization and IE work synergistically. The usability of the proposed graphic tool is shown with respect to the identification of incorrectly extracted results that are due to the much troubling coordination phenomena in natural language texts. Through the experiment on molecular interactions in Saccaharomyces cerevisiae, we have seen a meaningful increase (from 91.5% to 97.5%) in the number of correctly extracted interaction information. 相似文献
A low molecular weight protein which is immunologically and structurally analogous to the VIII:C in normal individuals has been demonstrated in a CRM negative hemophiliac following column chromatography using two different techniques, both of which affect the ionic environment. Elution patterns suggest a close similarity between normal and hemophilic proteins. Data from isoelectric focusing also indicates similarity with both proteins showing two acidic and one neutral band.
Identity is further confirmed by visual demonstration on SDS polyacrylamide gel electrophoresis. Both LMW proteins show a dark band at approximately 150,000 with faint traces of protein at 71,000 and 43,000. This material does not react with anti-albumin, anti-whole human serum, anti-fibrinogen or rabbit antibody to Factor VIII suggesting that no contaminating protein material is present. However, upon elution of these bands from the gels they react with human antibody in the inhibition assay, a test which is said to be an accurate indicator of the presence of VIII:C-like material. Upon reduction with DTT, both samples again show identical patterns with a single band at 43,000. The data demonstrates the first visualization, on gels, of a VIII:C-like material from a CRM negative individual and indicates that, like the normal, it has a very low molecular weight. 相似文献