Current pharmaceutical Research and Development (R&D) is a high-risk investment that is characterized by a high cost and increasing attrition rate at late-stage drug development. There has been a constant rise in the need for growing efficiency in the field of medicinal chemistry and drug designing. To address this issue, several multidisciplinary approaches are required for the process of drug development, including structural biology, computational chemistry, and information technology. When working at quantum mechanical level, the study of biological system requires selection of a technique which provides significant amount of information in limited time period.
Computational chemistry is progressively becoming vital for the drug designing process. Computer Aided Process Design (CAPD) and simulation tools have been successfully used in the chemical and pharmaceutical industries since the early 60s to expedite development and optimize the design and operation of safer drugs. Since past few years, Density Functional Theory (DFT) has come into light which offers excellent level of accuracy with lesser computational time and is cost effective in comparison to other existing methods. DFT can be utilized to predict relative conformational energies, binding energies, electron affinities, ionization energies, drug molecule geometries, transition barriers, metal-ligand bond strengths and transition metal reaction pathways precisely.
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Moreover, the computational based, molecular docking, molecular dynamics and in silico pharmacokinetics studies play a significant role in the field of drug discovery, both in terms of identifying viable drug candidates among lead compounds and developing effective and secure drug molecules for therapeutic use. Nowadays, molecular docking simulation is the most widely used key tool to predict the binding interaction between complexes and receptor enzymes in the area of computational drug design. The drug-likeness behavior and efficacy of every drug molecule administered in the body depends on several physiological parameters that control its absorption, distribution, metabolism, excretion and toxicity (ADMET), which are screened by pharmacokinetics.
This book will present an overview of recent progress in computational techniques and offers a comprehensive discussion on how to design and discover pharmaceuticals using computational modeling techniques. The different chapter’s deal with the advanced techniques, protocols, theories, and databases employed in computer-aided drug design (CADD) covering. This volume will be of great interest to developers of models of physicochemical properties and biological activity, chemical technologists, and toxicologists involved in the area of drug design. The different chapters will also focus on the development of Computer aided prediction models and their future opportunities and challenges.