Current Trends in Docking Methodologies

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 strategies for Computer-Aided Drug Designing (CADD) including virtual screening and molecular docking, encompassing molecular dynamics simulations, and binding free energy calculation methods are discussed. Brief overview of different binding free energy methods MMPBSA, MMGBSA, LIE and TI have also been given along with the recent Relaxed Complex Scheme protocol.

Risk, Activism, and Empowerment

The prevalence of breast cancer in Venezuela is particularly alarming, which is attributed to healthcare inequalities, low health literacy, and lagging compliance with prevention methods (i.e., screening and mammography). While the right to health is acknowledged by the Venezuelan constitution, activism beyond governmental confines is required to increase women's breast cancer awareness and decrease mortality rates. Through the development of social support and strategic communicative methods enacted by healthcare providers, it may be possible to empower women with the tools necessary for breast cancer prevention. This paper discusses issues surrounding women's breast cancer, such as awareness of the disease and its risks, self-advocacy, and the roles of activists, healthcare providers, and society. Specifically, it describes a four-year action-oriented research project developed in Venezuela, which was a collaborative work among researchers, practitioners, NGOs, patients, journalists, and policymakers. The outcomes include higher levels of awareness and interest among community members and organizations to learn and seek more information about women's breast cancer, better understandings of the communicated messages, more media coverage and medical consultations, increasing positive patient treatments, expansion of networking of NGOs, as well as a widely supported declaration for a national response against breast cancer in Venezuela.

Organization and Structure of the Cardiothoracic Intensive Care Unit

The purpose of this chapter is to emphasize and describe the team nature of critical care medicine in the Cardiothoracic Intensive Care Unit. The chapter will review the importance of various team members and discuss various staffing models (open vs closed, high intensity vs low intensity, etc.) on patient outcomes and cost. The chapter will also examine the roles of nurse practitioners and physician assistants (NP/PAs) in critical care, and will briefly review the growing role of the tele-ICU. Most studies support the concept that a multi-disciplinary ICU team, led by an intensivist, improves patient outcomes and decreases overall cost of care. The role of the tele-ICU and 24 hour in-house intensivist staffing in improving outcomes is controversial, and more research is needed in this area. Finally, a brief discussion of billing for critical care will be discussed.

Analysis of Valuable Techniques and Algorithms Used in Automated Skin Lesion Recognition Systems

Application of computational intelligence techniques helps physicians as well as dermatologists in faster data process to give better and more reliable diagnoses. The whole system is categorized as: Pre-processing the lesion image to enhance its readability, Segmentation of the Lesion from skin, Feature extraction, selection, and finally the identification of dermoscopic images. Pros and cons of various methods are focused to provide a help for the researchers starting work in automated lesion detection system. Numerous computerized diagnostic systems have been reported in which different border detection, feature extraction, selection, and classification algorithms are used. The aim of this review is to summarize and compare advanced dermoscopic algorithms used for the classification of skin lesions and discuss important issues affecting the success of classification. This paper will be a guide that represents a comprehensive guideline for selecting suitable algorithms needed for different steps of automatic diagnostic procedure for ensuring timely diagnosis of skin cancer.

Multimodality Medical Image Fusion Using M-Band Wavelet and Daubechies Complex Wavelet Transform for Radiation Therapy

The process of enriching the important details from various modality medical images by combining them into single image is called multimodality medical image fusion. It aids physicians in terms of better visualization, more accurate diagnosis and appropriate treatment plan for the cancer patient. The combined fused image is the result of merging of anatomical and physiological variations. It allows accurate localization of cancer tissues and more helpful for estimation of target volume for radiation. The details from both modalities (CT and MRI) are extracted in frequency domain by applying various transforms and combined them using variety of fusion rules to achieve the best quality of images. The performance and effectiveness of each transform on fusion results is evaluated subjectively as well as objectively. The fused images by algorithms in which feature extraction is achieved by M-Band Wavelet Transform and Daubechies Complex Wavelet Transform are superior over other frequency domain algorithms as per subjective and objective analysis.

Nanotechnology Applications in Biomedical Engineering

The 21st century has seen a massive explosion in the applications of nanotechnology. These applications cover all areas of Science, Technology, Engineering, and Mathematics (STEM). The advantage of nanotechnology comes from the fact that it has revolutionized the miniaturizations of many products that are useful to the well-being of society. A typical nanotechnology application example in biomedical engineering is its usage as drug eluting interfaces for implantable devices, such as vascular stents, orthopedic implants, and dental implants. The purpose of this chapter is to discuss the various applications of nanotechnology to biomedical engineering. Some of the future nanotechnology applications in biomedical engineering include healthcare/medical, consumer medical goods, environmental, and electronics. The impact of nanotechnology applications to biomedical engineering is in many ways enabling humans to survive different ailments that otherwise could have been very difficult to manage. The safety aspects in the applications of nanotechnology to biomedical engineering are also examined.

The Dark Side of Medical Tourism?

There are 4 principles that should govern the response of the healthcare system in its treatment of individual medical problems. These may be summarized as: 1. medical care should be accessible to all; 2. the principle of patient autonomy should govern decision-making; 3. medical treatment should be recognized as being part of cultural behavior; and, 4. the medical profession should support the benefit of the patient. However, the combination of these with the rising cost of healthcare and the impact of globalization, has led to a dark side for medical tourism. In this situation, both patients and physicians are faced with ethical, human security and sustainability issues. This chapter examines 3 major issues in medical tourism: end of life choice, trafficking in human bodies and body parts, and organ transplants. In the healthcare systems of many countries, these issues can also involve criminal activities.

An Introduction to the Basic Concepts in QSAR-Aided Drug Design

The need for the development of new drugs to combat existing and newly identified conditions is unavoidable. One of the important tools used in the advanced drug development pipeline is computer-aided drug design. Traditionally, to find a drug many ligands were synthesized and evaluated for their effectiveness using suitable bioassays and if all other drug-likeness features were met, the candidate(s) would possibly reach the market. Although this approach is still in use in advanced format, computational methods are an indispensable component of modern drug development projects. One of the methods used from very early days of rationalizing the drug design approaches is Quantitative Structure-Activity Relationship (QSAR). This chapter overviews QSAR modeling steps by introducing molecular descriptors, mathematical model development for relating biological activities to molecular structures, and model validation. At the end, several successful cases where QSAR studies were used extensively are presented.

Recent Advancements in Docking Methodologies

Nowadays molecular docking has become an important methodology in CADD (Computer-Aided Drug Design)-assisted drug discovery process. It is an important computational tool widely used to predict binding mode, binding affinity and binding free energy of a protein-ligand complex. The important factors responsible for accurate results in docking studies are correct binding site prediction, use of suitable small-molecule databases, consistent docking pose, high dock score with good MD (Molecular Dynamics), clarity whether the compound is an inhibitor or agonist, etc. However, still there are several limitations which make it difficult to obtain accurate results from docking studies. In this chapter, the main focus is on recent advancements in various aspects of molecular docking such as ligand sampling, protein flexibility, scoring functions, fragment docking, post-processing, docking into homology models and protein-protein docking.

Ethics

In all areas of medicine physicians are confronted with a myriad ethical problems. It is important that intensivists are well versed on ethical issues that commonly arise in the critical care setting. This chapter will serve to provide a review of common topics, including informed consent, decision-making capacity, and surrogate decision-making. It will also highlight special circumstances related to cardiac surgical critical care, including ethical concerns associated with emerging technologies in cardiac care.