Both solid- and liquid-phase combinatorial chemistry have emerged as powerful tools for identifying pharmacologically active compounds and optimizing the biological activity of a lead compound. Complementary high-throughput in vitro assays are essential for compound evaluation. Cell-based assays that use optical endpoints permit investigation of a wide variety of functional properties of these ...

Natural products are the most consistently successful source of drug leads. Despite this, their use in drug discovery has fallen out of favour. Natural products continue to provide greater structural diversity than standard combinatorial chemistry and so they offer major opportunities for finding novel low molecular weight lead structures that are active against a wide range of assay targets. A...

This paper examines the processes by which new drug candidates are discovered, especially the early stages of this discovery process. Excluding compounds that are licensed-in, three distinct sources of lead compounds are generally recognized: Medicinal chemistry. Empirical screening.

Although traditionally natural products have played an important role in drug discovery, in the past few years most Big Pharma companies have either terminated or considerably scaled down their natural product operations. This is despite a significant number of natural product-derived drugs being ranked in the top 35 worldwide selling ethical drugs in 2000, 2001, and 2002. There were 15 new nat...

A Quantitative Structure-Activity Relationship (QSAR) approach for classification was used for the prediction of compounds as active/inactive relatively to overall biological activity, antitumor and antibiotic activities using a data set of 1746 compounds from PubChem with empirical CDK descriptors and semi-empirical quantum-chemical descriptors. A data set of 183 active pharmaceutical ingredie...

Virtual screening, especially the structure-based virtual screening, has emerged as a reliable, cost-effective and time-saving technique for the discovery of lead compounds. Here, the basic ideas and computational tools for virtual screening have been briefly introduced, and emphasis is placed on aspects of recent development of docking-based virtual screening, scoring functions in molecular do...

understanding the genetic regulatory networks, the discovery of interactions between genes, and understanding regulatory processes in a cell at the gene level, is one of the major goals of system biology and computational biology. modeling gene regulatory networks, describing the actions of the cells at the molecular level and is used in medicine and molecular biology applications such as metab...