Three Dimensional Graphics Interface

Our reviewer felt the molecule builder was easy to use. It is set up for organic molecules. Specialized building modes are available for peptides, nucleotides, and carbohydrates. It is also possible to impose constraints on the molecular geometry. Functions are accessed via a separate window with buttons labeled with abbreviated names. This layout is convenient to use, but not completely self-explanatory. The program is capable of good-quality rendering. At the time of this book s publication, a new three-dimensional graphic user interface called Maestro was under development. 

Besides the statistical prediction of biological activity based on the rules, the deductive inference module provides explanation of predictions. It produces a three-dimensional graphic display of biophores found in the analyzed structures and allows superimposition of compounds with the same biophore. Visualization is performed via integration with the Insight II environment from Accekys Inc. [21], a molecular modeling environment with a powerful graphical interface. 

In this paper we develop a new method for finding the three-dimensional space that surrounds a substrate/ligand. This space, which is the chemical equivalent of the receptor, is represented as a protein structure, referred herein as a "pseudo-receptor". A variety of computational tools are used to create the pseudo-receptor. A molecular mechanics and dynamics program, CHARMm(l), is used to calculate the energy and conformational features of the pseudo-receptor. The program QUANTA(l) is used to define the preliminary protein sequence, secondary structure, graphically examine molecular interactions, interface with CHARMm, and model amino-acid mutations in the protein sequence. 

For evaluation of the predicted chromatograms DryLab uses a resolution map, which with measurements at, for example, two columns temperatures or differing pH is three dimensional. Gradients are shown on a graphic interface, where %B and can be changed with the mouse. The gradient editor allows entry... 

Accordingly, the use of AR, which emerged from the Virtual Reality, may contribute to the process of communication between users and consumer packaging, increasing the necessary information for ensure user safety through applications with graphical user interfaces (two and three-dimensional) and sound. 

Searching of the database can be based on molecular formula, journal name, year, author, property, and a number of other key words. The database can also be searched according to a two-dimensional representation of the molecule of intCTest or even by a substmcture. In recent years many advances have been made in the input and output interfaces to the database. In Version 4 a graphical input/output interface was introduced which made the setting up and analysis of searches much easier. A similarity searching technique was also introduced which allowed matches to structures close to but not exactly the same as the query molecule. In Version 5 three-dimensional matching was introduced thereby allowing particular patterns to be examined both within and between molecules. Clearly, this is a powerful search facility which increases considerably the value of the information contained within the database. 

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