COMPUTER-AIDED DRUG DESIGN - A NEW APPROACH IN DRUG DESIGN AND DISCOVERY

Two distinct approaches are possible in the area of computer-aided drug design. If the molecular structure of the target macromolecule is known the methods are obvious and direct and have achieved a high level of sophistication. That area may be extended by using computational techniques to predict protein structure like Cancer-Causing H-Ras p21 Mutant Protein and to simulate drug-receptor interactions. CADD methods are heavily dependent on bioinformatics tools, applications and databases. As such, there is considerable overlap in CADD research and bioinformatics. When the only lead is a set of known active compounds or knowledge of a biochemical transformation which is to be interrupted, then the path is less direct. Currently favored tactics include the use of molecular similarity methods and the employment of neural networks. Recent advances include the prediction of the relative potency of different chiral forms of drugs.