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The human pregnane X receptor (PXR) is a ligand dependent transcription factor that can be activated by structurally diverse agonists including steroid hormones, bile acids, herbal drugs, and prescription medications. PXR regulates the transcription of several genes involved in x ...

In silico tools specifically developed for prediction of pharmacokinetic parameters are of particular interest to pharmaceutical industry because of the high potential of discarding inappropriate molecules during an early stage of drug development itself with consequent s ...

Absorption takes place when a compound enters an organism, which occurs as soon as the molecules enter the first cellular bilayer(s) in the tissue(s) to which is it exposed. At that point, the compound is no longer part of the environment (which includes the alimentary canal for oral exposure), but has be ...

In clinical toxicology, a better understanding of the pharmacokinetics of the drugs may be useful in both risk assessment and formulating treatment guidelines for patients. Pharmacokinetics describes the time course of drug concentrations and is a driver for the time course of drug effe ...

Chemical compounds participate in all the processes of life. Understanding the complex interactions of small molecules such as metabolites and drugs and the biological macromolecules that consume and produce them is key to gaining a wider understanding in a systemic context. Chemical ...

Efficient storage and retrieval of chemical structures is one of the most important prerequisite for solving any computational-based problem in life sciences. Several resources including research publications, text books, and articles are available on chemical structure rep ...

Computational molecular models of chemicals interacting with biomolecular targets provides toxicologists a valuable, affordable, and sustainable source of in silico molecular level information that augments, enriches, and complements in vitro and in vivo efforts. From a mol ...

Physicochemical properties are key factors in controlling the interactions of xenobiotics with living organisms. Computational approaches to toxicity prediction therefore generally rely to a very large extent on the physicochemical properties of the query compounds. Cons ...

Molecular dynamics (MD) simulation holds the promise of revealing the mechanisms of biological processes in their ultimate detail. It is carried out by computing the interaction forces acting on each atom and then propagating the velocities and positions of the atoms by numerical integr ...

Toxicity data is expensive to generate, is increasingly seen as precompetitive, and is frequently used for the generation of computational models in a discipline known as computational toxicology. Repositories of chemical property data are valuable for supporting computation ...

Mathematical modeling is a vehicle that allows for explanation and prediction of natural phenomena. In this chapter we present guidelines and best practices for developing and implementing mathematical models, using cancer growth, chemotherapy, and immunotherapy modeling as e ...

Over the past two decades computational methods have eased up the financial and experimental burden of early drug discovery process. The in silico methods have provided support in terms of databases, data mining of large genomes, network analysis, systems biology on the bioinformatics fr ...

This chapter provides an overview of computational models that describe various aspects of the source-to-health effect continuum. Fate and transport models describe the release, transportation, and transformation of chemicals from sources of emission throughout the general ...

Computational toxicology is a vibrant and rapidly developing discipline that integrates information and data from a variety of sources to develop mathematical and computer-based models to better understand and predict adverse health effects caused by chemicals, such as environ ...

The overactive bladder (OAB) can be defined in humans as a urodynamic observation (detrusor overactivity), or symptomatically (urgency, frequency, incontinence, nocturia) as the OAB syndrome. For obvious reasons, there are no animal models of the OAB syndrome. In humans, urinary incon ...

As in other areas of biomedical research, studies of bladder pathology rely heavily in animal models of cystitis. These can be basically divided in two types: induced by systemically administration and locally induced by challenge with immunogens or irritants. The choice between models is ...

Recently, TRP channels have been implicated in numerous pathologies of the genitourinary (GU) tract. TRP channels are differently expressed along the GU tract, and several lines of evidence suggest that they also have different roles in the pathophysiology of GU tract diseases. In this cha ...

Stimulation of TRP receptors on sensory nerves is likely involved in chemically induced airway symptoms. A subgroup of patients has been identified with nonallergic, nonasthmatic symptoms from the upper and lower airway that are induced by environmental stimuli normally regarded as ...

Under specific pathophysiological circumstances, cough becomes a chronic condition. Unfortunately, apart from drugs that treat the underlying diseases that cause the cough symptom, medicines directly oriented to reduce or abolish the cough reflex are limited to narcotic or narc ...

Lung inflammation models in experimental animals are particularly important to study the mechanisms and complex neuroimmune interactions involved in the pathophysiological processes, to identify key mediators and target molecules, as well as to test novel drug candidates. En ...