Mathematical Modeling In Drug Discovery
And Development
Author(s)
R. Miftahof & N. Akhmadeev
Abstract
Mathematical modeling and computer simulations are emerging technologies in
drug discovery, development and drug assessment for short- and long-term
biological effects. They promise to be cheap, practical, sensitive and specific,
and capture real aspects of the disease phenotype that is accepted as clinically
and biologically meaningful. However, existing computer-based platforms are
not capable of integrating complex nonlinear interactions of molecular, cellular,
tissue, organ and system activities that are required in drug discovery. Novel
software, ABS Technologies©, is designed on a \“reductionism-integration”
principle. It offers solutions with regard to rational decision making at different
stages of drug development. Examples of numerical investigations into the
effects of Lotronex (GSK) and benzodiazepines provided valuable information
related to the dynamics of visceral perception and motility of the gut. The results
revealed the intricate role of nonlinear interplay between different signaling
pathways in the pathogenesis of visceral hypersensitivity and functional
gastrointestinal disorders. Advantages and limitations of the use of
computer-based technologies in drug discovery are briefly reviewed.
Keywords: mathematical modeling, computer simulation, drug discovery.
1 Introduction
During the last decade the pharmaceutical industry has followed a simplistic
assumption that a single drug hitting a single target was the \“rational” way to
design drugs. That was a direct consequence of our lack of knowledge about
function-determining features of desired ligand molecules in the drug discovery
process. Although this approach continues to dominate pharmaceutical thinking,
Keywords
mathematical modeling, computer simulation, drug discovery.
Related Book
Other papers in this volume
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