Molecular structure-based drug design is an art and a science. As graphics hardware has matured and software continues to mature, the applications of computer algorithms on molecular biology provides a rigorous basis for many drug design efforts. In this paper we try to present the basic principles in molecular graphics as long as it concerns molecular representations and modelling, and outline...

The manipulation of three dimensional (3D) objects is a task frequently needed in different computer applications, especially in the context of computeraided design (CAD). In a typical desktop computing environment the user however has no direct access to the 3D-object, and it has to be controlled and manipulated using interaction mechanisms with a limited number of degrees of freedom (DoFs). M...

Accidental discoveries always played an important role in science, especially in the search for new drugs. Several examples of serendipitous findings, leading to therapeutically useful drugs, are presented and discussed. Captopril, an antihypertensive Angiotensin-converting enzyme inhibitor, was the first drug that could be derived from a structural model of a protein. Dorzolamide, a Carboanhyd...

Computational docking is the core process of computer-aided drug design; it aims at predicting the best orientation and conformation of a small molecule (drug ligand) when bound to a target large receptor molecule (protein) in order to form a stable complex molecule. The docking quality is typically measured by a scoring function: a mathematical predictive model that produces a score representi...

Recent advancement in the field of chemoinformatics and computer-aided drug design has aided the pharmaceutical industry to develop more compounds in less time in the pipeline of genome based drug design for specific disease. Unravelling of genome sequence of several species and the understanding of disease has helped the biologist to have several proteins and enzyme as drug targets, which has ...

A drug is typically a small molecule that interacts with the binding site of some target protein. Drug design involves the optimization of this interaction so that the drug effectively binds with the target protein while not binding with other proteins (an event that could produce dangerous side effects). Computational drug design involves the geometric modeling of drug molecules, with the goal...

Computer-aided drug design (CADD) is an interdisciplinary subject, playing a pivotal role during new drug research and development, especially the discovery and optimization of lead compounds. Traditional Chinese Medicine (TCM) modernization is the only way of TCM development and also an effective approach to the development of new drugs and the discovery of potential drug targets (PDTs). Disco...

Driven by chemistry but increasingly guided by pharmacology and the clinical sciences, drug research has contributed more to the progress of medicine during the past century than any other scientific factor. Computer based drug design is an alternative to the conventional process of drug development. It involves modifying a known drug for new therapeutic indication using computer technology. It...

Glucagon and the glucagon receptor are most important molecules control over blood glucose concentrations. These two molecules are very important to studies of type 2 diabetic patients. In literature, several classes of small molecule antagonists of the human glucagon receptor have been reported. Glucagon receptor antagonist could decrease hepatic glucose output and improve glucose control in d...