Current Computer - Aided Drug Design - Volume 3, Issue 2, 2007

The drug discovery research for new potent anti-viral drugs is one of the most interesting areas that may adopt a long process ranging from screening to marketing. Several attempts have been made in this direction because of the viral infection such as HIV, dengue and particular emerging diseases such as SARS and avian influenza. However, the severe problems are faced due to the mutation of DNA as well as R Read More

HIV-1 Reverse transcriptase (RT) is an essential enzyme for HIV-1 replication and, therefore, it is an important target for the attack of antiviral agents. Although some products are already on the market, there is need to design new drugs, because mutation in drug interacting disease proteins decreases the efficiency of the existing drugs. Non-nucleoside RT inhibitors fill up an allosteric, mainly hydrophobic pocket in a d Read More

Dengue is a serious emerging or re-emerging infectious disease that is endemic in over 100 countries. There has been an estimated of 50 million infection per year globally with more than 2.5 billion people are at risk for epidemic transmission. The major burden for dengue is in the south-east Asia and the western Pacific although there have been increasing reports of this disease in the Americas. This infectious disease is cause Read More

It will take only a few years, even with constant surveillance, before the avian influenza subtype H5N1 virus has spread around the world. The main agents that can use to fight the coming outbreak, while vaccines are not yet available and only useful in prevention, are anti-neuraminidase drugs. Only two approved drugs are available and supplies are inadequate for everyone. Even worse is the likelihood that drug resistance strain Read More

In silico high throughput screens provide an efficient (time and money) and effective (with comparable or better accuracy) alternatives in comparison to their experimental counterparts, and hence is of enormous interest to drug discovery research. However the assessment of a variety of virtual screening techniques ranging from simple fingerprint based similarity searching to the sophisticated docking algorithm Read More

We describe several computational methodologies used in aiding the chemical synthesis of drugs. We first summarize quantum mechanical approaches that weigh thermodynamical and kinetic factors in selecting the possible pathways during synthesis. The two major problems encountered in computational approaches are the efficient sampling of the conformational space and the incorporation of solvent effect Read More