Several challenges arise from the wide application of molecular genetic analyses, among them the need to introduce rules to evaluate molecular genetic test systems as well as test laboratories. This article specifically addresses laboratories performing molecular genetic tests for diagnosis, prevention and therapy of various diseases. The topics that will be discussed will support these laborat...

The necessity of treating receptor flexibility in proteinligand docking has been widely acknowledged and is the subject of extensive research in the field of drug discovery [1]. The use of multiple discrete protein conformations, so-called ensemble docking, has been proven to be a valid concept to mimic target plasticity in docking experiments [2,3]. Using molecular dynamics (MD) the number of ...

In recent years, the importance of considering induced fit effects in molecular docking calculations has been widely recognised in the molecular modelling community. While small-scale protein side-chain movements are now accounted for in many state-of-the-art docking strategies, the explicit modelling of large-scale protein motions such as loop movements in kinase domains is still a challenging...

Histopathology, the examination of an architecturally artefactual, two-dimensional and static image remains a potent tool allowing diagnosis and empirical expectation of prognosis. Considerable optimism exists that the advent of molecular genetic testing and other biomarker strategies will improve or even replace this ancient technology. A number of biomarkers already add considerable value for...

The binding of small molecule ligands to large protein targets is central to numerous biological processes. The accurate prediction of the binding modes between the ligand and protein, (the docking problem) is of fundamental importance in modern structure-based drug design. An overview of current docking techniques is presented with a description of applications including single docking experim...

The potential applications for genetic testing are immense, with most diseases having some aspect influenced by, if not directly caused by, changes in the genome of the patient. The translation of genetic information into medical applications will be influenced by our understanding of the human genome, technological advances, and social, ethical, and legal issues surrounding genetic testing. Wi...

Govardhan A. Balaji, Vitukudi N. Balaji and Shashidhar N. Rao* Department of Chemistry, St Joseph’s College, 36 Langford Road, Bangalore 560 027, India Structure Directed Molecular Design, Jubilant Biosys Ltd, #96, Industrial Suburb II Stage, Yeshwantpur, Bangalore 560 022, India Tripos – A CertaraTM Company, 1699 South Hanley Road, St Louis MO 63144, USA Present address: Department of Chemistr...

Virtual screening, or in silico screening, is a new approach attracting increasing levels of interest in the pharmaceutical industry as a productive and cost-effective technology in the search for novel lead compounds. Although the principles involved—the computational analysis of chemical databases to identify compounds appropriate for a given biological receptor—have been pursued for several ...

Molecular genetic testing informs diagnosis, prognosis, and risk assessment for patients and their family members. Recent advances in low-cost, high-throughput DNA sequencing and computing technologies have enabled the rapid expansion of genetic test content, resulting in dramatically increased numbers of DNA variants identified per test. To address this challenge, our laboratory has developed ...

BACKGROUND Molecular diagnostics devices are becoming smaller. With the advancement of miniaturization technologies, microchip-based systems will soon be available for genetic testing. The purpose of this review is to highlight the underlying principles in miniaturization, the strategies being developed for bioanalysis, and the potential impact on the practice of this rapidly growing medical di...