Computer aided drug designing- General Facts

Drugs are essential for the prevention and treatment of disease. Thus, ideal drugs are in great demand. But the process of Drug design is a tedious, time-consuming and cost intensive process. Thus several approaches are required which collectively would form the basis of Computer Aided or In Silicon Drug Designing.  Use of computational methods in drug discovery and development process is nowadays gaining popularity, implementation and appreciation. Different terms are being applied to this area, including computer-aided drug design (CADD), computational drug design, computer-aided molecular design (CAMD), computer-aided molecular modeling (CAMM), rational drug design, In Silico drug design, computer-aided rational drug design. All the world’s major pharmaceutical and biotechnology companies use computational design tools.

 At their lowest level the contributions represent the replacement of crude mechanical models by displays of structure which are a much more accurate reflection of molecular reality capable of demonstrating motion and solvent effects. Beyond this, theoretical calculations permit the computation of binding free energies and other relevant molecular properties.  Extensive genome decoding of various organisms, including man, proteomic investigations, discoveries of molecular mechanisms of many diseases, advances of protein chemistry lead to dramatic increase of number of new potential targets.  During the last decades the field of drug discovery process that direct to new ligands finding turns into the modern science employing of computer, bioinformatic and experimental approaches, which are denominated as rational drugs design which consist of computational drug designing.

Computer Aided Drug Design (CADD) and Delivery Systems offers an in-depth discussion of the computer-assisted techniques used to discover, design, and optimise new, effective, and safe drugs. [5]The objective of drug design is to find a chemical compound that can fit to a specific cavity on a protein target both geometrically and chemically.  The use of computers and computational methods permeates all aspects of drug discovery today and forms the core of structure-based drug design. The day is not far away when Computer Aided Drug Designing will be dominant in modern medical services, thus the purpose is to bring forward, the significant advancements, which Computer Aided Drug Designing has made to serve mankind in producing newer drugs with improved effects.

Drug design is incomplete without human genome project. With the help of Genetic Code, the complete Genome has been utilised to find the nature and structure of the receptors. Once the structure of receptor is known it becomes easy to design a molecule (drug) which can bind to it. This is done with the help of tool 3DQSAR (Quantitative Structure Activity Relationship). It is used to help guide chemical synthesis. It is responsible for quantifying relationship between structure and biological data and is useful for optimizing the groups that modulate the potency of the molecule.In the concept of receptor and lock-and-key was given by P.Ehrich and E. Fisher. In 1970s, the concept of Quantitative structureactivity relationships (QS- AR) was established, it had Limitations: 2- Dimensional, retrospective analysis; in 1980s there was Beginning of an era of CADD Molecular Biology, X-ray crystallography, multi-dimensional NMR Molecular modeling.

Regards,

Nancy Ella
Managing Editor
Drug Designing: Open Access