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...

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...

During the past few years, pharmacophore modeling has become one of the key components in computer-aided drug design and in modern drug discovery. DrugOn is a fully interactive pipeline designed to exploit the advantages of modern programming and overcome the command line barrier with two friendly environments for the user (either novice or experienced in the field of Computer Aided Drug Design...

In this paper, we explore several extensions to surface pasting. In particular, using the task of modelling a ferret as a driving force, we improved the user interface for cylindrical pasting; we looked at methods for reducing the distortion of pasted features; and we created a method for pasting trimmed features to allow for features that do not have the rectilinear shape of standard pasting.