We present in silico, physiologically-based rat liver models that are designed for large-scale and high-performance experimentation and analysis. We refer to the framework used as the parallel in silico liver (PISL). The models include agents. The simulations, intended for exploratory experimentation, are agent-directed. To facilitate reaching our goals the models use multi-scale parallelism, p...

Unbiased identification of susceptibility genes might provide new insights into pathogenic mechanisms that govern complex inflammatory diseases such as multiple sclerosis. In this study we fine mapped Eae18a, a region on rat chromosome 10 that regulates experimental autoimmune encephalomyelitis (EAE), an animal model for multiple sclerosis. We utilized two independent approaches: (1) in silico ...

BACKGROUND Theoretical models for predicting absorption, distribution, metabolism and excretion (ADME) properties play increasingly important roles in support of the drug development process. OBJECTIVE We briefly review the in silico prediction models for three important ADME properties, namely, aqueous solubility, human intestinal absorption, and oral bioavailability. METHODS Rather than g...

In this article, we outline work that led the QSAR and Molecular Modelling Group at Liverpool John Moores University to be jointly awarded the 2013 Lush Science Prize. Our research focuses around the development of in silico profilers for category formation within the Adverse Outcome Pathway paradigm. The development of a well-defined chemical category allows toxicity to be predicted via read-a...

The use of methods at molecular scale for the discovery new potential active ligands, as well previously unknown binding sites target proteins, is now an established reality. Literature offers many successful stories compounds developed starting from insights obtained in silico and approved by Food Drug Administration (FDA). One most famous examples raltegravir, a HIV integrase inhibitor, which...

A set of Xanthohumol derivatives were selected and molecular docking studies of these ‎compounds on thioredoxin reductase were conducted. Based on new structural patterns using in ‎silico-screening study, new potent lead compounds were designed. The results due to validated ‎docking protocols lead to find that Thr58, Gly57, Gly21, Asp334, Glu163, Ala130, IIe332, ‎Val44 and Gly132 are the main a...