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In light of the rising cost of healthcare and the overall challenges associated with delivering quality care to patients across regions, scientists and pharmacists are exploring new initiatives in drug discovery and design. One such initiative is the adoption of information technology and software...

The role of technology in the medical field has resulted in significant developments within the pharmaceutical industry. Computational approaches have emerged as a crucial method in further advancing drug design and development. Methods and Algorithms for Molecular Docking-Based Drug Design and...

There has been a growing concern for the improvement of pharmaceutical services provided by healthcare institutions. This concern is also shared by other stakeholders including patients, regulatory organizations, pharmaceutical companies, insurance companies, and research institutions. Advancing...

As the pharmaceutical industry continues to advance, new techniques in drug design are emerging. In order to deliver optimum care to patients, the development of innovative pharmacological techniques has become a widely studied topic. Applied Case Studies and Solutions in Molecular Docking-Based Drug...

The overall process of getting a drug to the market is a long one and takes 10-15 years and costing close to a billion dollar. The success rate as the compound travels from the initial discovery phase to clinical and then through to the market is about 1 in 10,000. The two key phases which together...

This chapter talks about metadata repository, and master data management in clinical trial and drug safety. The chapter begins with the definition of metadata repository and gives an explanation around the same, It talks about a well designed metadata repository and the characteristics associated with...

Drug development is a complex set of inter-linked processes in which the cumulative understanding of a drug's safety and efficacy profile is shaped during different learning phases. Often, drugs are approved based on limited safety information, for example in highly at risk or rare disease...

Collaboration is defined as the actions for individuals and teams to work together for a common goal. There are several bottlenecks to an efficient and effective collaborative model of clinical trial including: the lack of a centralized, consistent, globally accessible platform to manage and store...

The pharmaceutical and medical manufacturing sectors have entered a period of disruptive transformation in the way regulatory affairs are conducted globally. The global clinical and regulatory landscape is evolving more quickly in this decade than ever before. The advent of adaptive trial designs...

Given that Agile software development is preferred methodology for products and services in life science industry, in this chapter we will describe how to adopt Agile software development process and still be compliant. We will focus on few Agile methodologies and provide details on what design...

Polypharmic patients are patients who chronically use five or more medicines. The number of polypharmacy patients continues to increase even though it is a risk factor for morbidity and mortality. A medication review is an important measure to mitigate medication risks. It is known to effectively...

The existence of fullerenes, Single-Wall Carbon Nanocones (SWNCs), especially Nanohorns (SWNHs), Single-Wall Carbon Nanotube (SWNT) (CNT) (NT), NT-Fullerene Bud (NT-BUD), Nanographene (GR) and GR-Fullerene Bud (GR-BUD) in cluster form is discussed in organic solvents. Theories are developed based on...

The current chapter introduces different aspects of molecular docking technique in order to give an overview to the readers about the topics which will be dealt with throughout this volume. Like many other fields of science, molecular docking studies has experienced a lagging period of slow and steady...

A most challenging part in docking-based virtual screening is the scoring functions implemented in various docking programs in order to evaluate different poses of the ligands inside the binding cavity of the receptor. Precise and trustable measurement of ligand-protein affinity for Structure-Based...

Molecular docking plays an important role in drug discovery research by facilitating target identification, target validation, virtual screening for lead identification and lead optimization. Depending upon the nature of the disease of interest, targets can be either protein or DNA while drugs are...

Protein-protein docking algorithms are powerful computational tools, capable of analyzing the protein-protein interactions at the atomic-level. In this chapter, we will review the theoretical concepts behind different protein-protein docking algorithms, highlighting their strengths as well as their...

Molecular docking has advanced to such an extent that one can rapidly and accurately identify pharmaceutically useful lead compounds. It is being used routinely to understand molecular interactions between enzyme and ligand molecules. Several computational approaches are combined with experimental work...

Molecular docking was earlier considered to predict the binding affinity of the receptor and ligand molecules. With the progress in computational power and developing approaches, new horizons are now opening for accurate prediction of molecular binding affinity. In the current book chapter, recent...

This chapter aims to present the available online resources that are used for protein modeling with accent to online molecular docking resources. SwissDock, MTiAutoDock, and PatchDock online docking tools are described and a few illustrative examples concerning the molecular docking studies for the...

Molecular Docking is widely used in CADD (Computer-Aided Drug Designing), SBDD (Structure-Based Drug Designing) and LBDD (Ligand-Based Drug Designing). It is a method used to predict the binding orientation of one molecule with the other and used for any kind of molecule based on the interaction like...

Today, the development of new drugs is a challenging task of science. Researchers already applied molecular docking in the drug design field to simulate ligand- receptor interactions. Docking is a term used for computational schemes that attempt to find the “best” matching between two molecules in a...

Currently 30-50% of drug targets are G Protein-Coupled Receptors (GPCRs). However, the clinical useful drugs for targeting GPCR have been limited by the lack of subtype selectivity or efficacy, leading to undesirable side effects. To develop subtype-selective GPCR ligands with desired molecular...

Toll-Like Receptor-4 (TLR4) senses life-threatening Ebola virus Glycoprotein (GP) and produces pro-inflammatory cytokines, resulting in lethal Ebola virus infections. GP2-subunit of Ebola promotes viral entry via membrane fusion. The present study models, optimizes and demonstrates the 3D monomer of...

Allergens are foreign proteins that when come in contact of part(s) of human body stimulate the production of immunoglobulin types of proteins (antibodies). These allergens react with antibodies (immunoglobulin type E or IgE) produces allergic reactions, also known as immediate-type hypersensitivity...

Most of the developed kinase inhibitor drugs are ATP competitive and suffer from drawbacks such as off-target kinase activity, development of resistance due to mutation in the ATP binding pocket and unfavorable intellectual property situations. Besides the ATP binding pocket, protein kinases have...