Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …

Despite considerable progress in genome-and proteome-based high-throughput screening
methods and in rational drug design, the increase in approved drugs in the past decade did …

Idiosyncratic adverse drug reactions are unpredictable, dose-independent and potentially
life threatening; this makes them a major factor contributing to the cost and uncertainty of …

New molecular modeling approaches, driven by rapidly improving computational platforms,
have allowed many success stories for the use of computer-assisted drug design in the …

BACKGROUND: Increasing studies have revealed that HLA alleles are the major genetic
determinants of drug hypersensitivity; however, the underlying molecular mechanism …

Drug repositioning helps fully explore indications for marketed drugs and clinical
candidates. Here we show that the clinical side-effects (SEs) provide a human phenotypic …

Background: Abacavir drug hypersensitivity in HIV-treated patients is associated with HLA-
B* 57: 01 expression. To understand the immunochemistry of abacavir drug reactions, we …

The need and opportunity to discover therapeutics for rare or orphan diseases are
enormous. Due to limited prevalence and/or commercial potential, of the approximately …

Identifying new indications for existing drugs (drug repositioning) is an efficient way of
maximizing their potential. Adverse drug reaction (ADR) is one of the leading causes of …

The immune system has developed to combat infections, which it achieves by a
sophisticated interplay between the innate and adaptive immune systems. People are …