Despite striking advances in the biomedical sciences, the flow of new drugs has slowed to a trickle, impairing therapeutic advances as well as the commercial success of drug companies. Reduced productivity in the drug industry is caused mainly by corporate policies that discourage innovation. This is compounded by various consequences of mega-mergers, the obsession for blockbuster drugs, the sh...

Drug discovery and development is generally done in the commercial rather than the academic realm. Drug discovery involves target discovery and validation, lead identification by high-throughput screening, and lead optimization by medicinal chemistry. Follow-up preclinical evaluation includes analysis in animal models of compound efficacy and pharmacology (ADME: administration, distribution, me...

Introduction We investigate discovery in pharmacology by following and analyzing the progress of research on drugs for Parkinson’s disease at our local pharmacology department. In pharmacology research detailed knowledge of biological processes is used to provide a rationale for a desired biological activity of a drug. This desired activity should cause a decrease in disease symptoms and is cal...

This paper discusses the design and implementation of drug discovery grid in details. The purpose of the Drug Discovery Grid (DDGrid) is to set up a grid environment with aggregated compute and data resources to provide the drug virtual screening services and the pharmaceutical chemistry information services. Then, emphasizes the analysis about the architecture and key technology of implementat...

This article reviews current achievements in the field of chemoinformatics and their impact on modern drug discovery processes. The main data mining approaches used in cheminformatics, such as descriptor computations, structural similarity matrices, and classification algorithms, are outlined. The applications of cheminformatics in drug discovery, such as compound selection, virtual library gen...

Pharmaceutical substances have been discovered by means ranging from serendipitous observation [1,2] to specific engineering [3]. The purpose is nearly always to combat one particular disease, and the approach is most often trial and error. The efficiency of these pharmaceutical hunts has been improved greatly by highthroughput pharmaceutical platforms, but the requirement of physical experimen...

Computational approaches are an integral part of interdisciplinary drug discovery research. Understanding the science behind computational tools, their opportunities, and limitations is essential to make a true impact on drug discovery at different levels. If applied in a scientifically meaningful way, computational methods improve the ability to identify and evaluate potential drug molecules, ...