Current Computer - Aided Drug Design - Volume 5, Issue 1, 2009

Non-steroidal anti-inflammatory drugs (NSAIDs) claimed during last years an increased research interest to establish their cardiovascular safety profile. Generally, NSAIDs inhibit in different degrees both isoforms of cyclooxygenase (COX). Aspirin has a unique property among NSAIDs, namely at low doses it inactivates irreversibly the COX-1 activity in platelets. It is well known that platelets are a significant source of inflammato Read More

In 2006, 80% of the small molecule drugs approved by Food and Drug Administration (FDA) of USA were chiral and 75% were single enantiomers. It is expected that 200 chiral compounds could enter the development process every year. In order to keep pace with the industry, computational chemists are trying to develop chirality measures to assist and direct asymmetric synthesis and chiral catalysis. Parameterization of chir Read More

The progress in chemical knowledge and synthetic technologies over the last fifty-years has dramatically increased the synthetic accessible chemical entities. Exploration of natural products rich chemodiversity has also expanded the vast chemical universe where medicinal chemist can pursue the identification of new therapeutic agents. Virtual Screening (VS) benefits from computational technology to explore the increa Read More

Human immunodeficiency virus type 1 protease (HIV-1 PR) is an essential enzyme for the replication cycle of HIV-1. HIV-1 PR inhibitors have been extensively investigated as anti-AIDS drugs. For developments of HIV-1 PR inhibitors more promising than those utilized at the moment, the construction of reliable QSAR models that can elucidate the inhibitory mechanism as consistently as possible should be one of the most Read More

Computer-aided drug design (CADD) methodologies have proven to be very effective, greatly enhancing the efficiency of small molecule drug discovery and development processes. These methods include quantitative structureactivity relationship and pharmacophore models, quantitative structure-property relationship models, as well as in silico docking studies. While docking studies very often correctly identify the binding Read More