How Does Bioinformatics Help In Drug Discovery With Example?

    How Does Bioinformatics Help In Drug Discovery With Example?

    Bioinformatics implementations since its discovery have eased a lot of medical processes and reduced the cost from a huge margin be it biotechnology, Chemical biology, drug design, trials, etc.

    Bioinformatic analysis can not only speed up detection and screening and refining of drug candidates, but it can also cause side-effects to be characterized and drug resistance to be expected. High-performance results including genomic, epigenetic, genome design, cistromic, transcriptomic, proteomic, and ribosome data added considerably to the mechanistic discovery of medicines, and to the repurpose of pharmaceuticals.

    The build-up of protein and RNA structures and the development of homology modeling and protein structure simulations in conjunction with a large structure database of small molecules and metabolites paved the way for more practical, protein-ligand docking and virtual screening studies.

    Where and how does bioinformatics help in drug discovery?

    Systems bioinformatics

    The research community now has the further task of evaluating the findings of these and other large-scale genome experiments to help understand the networks behind their biological role as a result of the completion of the Human Genome project. IEEE CS Bioinformatics Technical Chair via BizWir, Second International Bioinformatics Systems Conference August 11-14, 2003 at stanford university.

    Drug discovery and development informatics


    Knowledge control and collaboration between separate divisions such as development and discovery: multidisciplinary computer needs of pharmaceuticals (HTS high-performance data-screening, analytical chemistry, combinatorial chemistry, ADME computer technology; chemical computer, toxicology; metobic modeling; bioinformatics in the discovery of drugs and metabolism).

    Pharmaceutical bioinformatics

    Bioinformatics and drug design, assisted by architectures, are part of the same spectrum. Bioinformatics provides a way to organize the chain, while structurally assisted pharmaceutical architecture offers a way to get to medication through the structure.

    How Does Bioinformatics Help In Drug Discovery With Example?

    In order to tie together bioinformatics and structural drug design, innovative computing methods will be paired with biochemical and structural knowledge. In order to develop software to help protein chemists understand, analyze and forecast the structure, position, and behavior of medically and industrially relevant proteins, we are aiming in particular to merge computational chemistry with computational biology. I am interested in three “bioinformatics” programs in my laboratory. In other words:

    • The development of novel methods to identify remote sequence/ structure relationships;
    • The creation of a compact, relational database with advanced bioinformatics functionality;
    • The development of novel methods for predicting and evaluating protein secondary and tertiary structure.

    David Wishart, Wishart Pharmaceutical Research Group, Univ. of Alberta, Canada

    Research informatics

    For pharmaceutical investigators with no potent software capable of reading and comparing, the flood of genomic evidence, from sequences and gene expression to SNPs and protein structures is of little use. Data processing, multi-location data exchange, and computer enhancement of biological and chemical research programs, as well as the convergence of these efforts, involve multiple ways to address the challenges of historical knowledge structures, chemists and biologists’ very different languages and viewpoints, and the operational concerns of separation and information silos.

    Laboratory informatics

    The advanced use of IT to optimize activities in the laboratory. Laboratory IT includes knowledge collection, retrieval, LIMS, laboratory automation, experimental data management (including long-term data analysis and archiving), as well as the electronic laboratory notebook. The purpose of this technology is to be extended to laboratories of research, development, and R&D.


    An emerging scientific discipline that integrates multidisciplinary approaches in bioinformatics, chemical Informatique, computational toxicology, computer technology, and physiological pharmacokinetic modeling aimed at the discovery of information and elucidation of toxicity mechanisms.

    NCTR’s Center for Toxicoinformatics, National Center for Toxicological Research, FDA, 2003

    In the end, successfully moving research from the laboratory into the clinic is the ultimate target validation. While new technologies may be helpful and/or necessary, the challenges of scaling, automating (both for cost-effectiveness and reproducibility) standardizing, and simplifying are equally, if not more important.

    Medical Bioinformatics

    Covers haplotyping, genotyping and population genomics, gene expression profiling, particularly for use in the diagnosis, prognosis, and therapeutic stratification of patients. Most of this work is being done first in oncology.

    Medical informatics

    Medical informatics has many different contexts.

    The field of information science concerned with the analysis and dissemination of medical data through the application of computers to various aspects of health care and medicine. [MeSH 1987]

    Medical computer science is relevant to all facets of the interpretation and promotion of efficient health care knowledge organization, research, management, and application. Along with other specialties and disciplines of medicine, medical information technology has developed its own fields of concentration and approach, which differentiate it from other disciplines and disciplines.

    For one the focus on technology as an interactive platform for the organization, research, control, and usage of information was a popular theme across medical computer science. Moreover, as practitioners involved at the crossroads of information & technology & health care, of Medical IT the study, growth, and assessment elements have traditionally continued to be involved, and the technical and methodological basis of computer systems in health care are researched and taught.

    However, today medical informatics also counts among its profession many whose activities are focussed on dimensions that include the administration and everyday collection and use of information in health care. 

    FAQ, American Medical Informatics Association, 2003

    Health information data

    Medical details obtained during the diagnosis and treatment process are used. Bases in epidemiology, which aggregate population statistics. Demographic details used to classify a person and interact with him or her. Financial statistics collected or aggregated by an agency or community via the treatment process.

    Study results obtained as part of treatment for research purposes or collected in clinical trials for individual research purposes. Reference details interacting with the person’s treatment or healthcare services, such as a form, procedure, healthcare scheduling, medical note or recall, etc. Coded data can then be combined, evaluated, and compared into regular nomenclature or classification.

    Public health informatics

    The systematic application of information and computer sciences to public health practice, research, and learning. It is the discipline that integrates public health with information technology. The development of this field and dissemination of informatics knowledge and expertise to public health professionals is the key to unlocking the potential of information systems to improve the health of the nation.  [MeSH 2003]

    Social informatics

    A significant piece of the puzzle that is frequently overlooked. The valuable definition of social informatics’ is to describe a group of research initiatives that explore computerization’s social facets. For 25 years, social informing has been subject to rigorous empirical and critical analysis. A more formal concept is ‘interdisciplinary study of the architecture, uses, and implications, which take into account their relationship with structural and cultural contexts.’

    Social IT research is sadly distributed through publications in numerous disciplines, including informatics, information systems, information science, and some social sciences. Each sector uses a slightly different nomenclature. Many non-specialists (and even specialists) find it impossible to find relevant research because of this variety of contact and professional terminologies.

    Impact of Bioinformatics in COVID-19?

    The causative agent for Coronavirus Disease 2019 is Extreme Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) (COVID-19). The epidemic has envahed nearly the whole globe since the first identification in december 2019, spreading in more than 200 countries and killing more than 1,669,982 since 19 April 2020.

    This highly contagious virus spreads by respiratory droplets and aerosols in the touch of an infected human. The planet is increasingly succumbing to the epidemic without any drugs or vaccines in mind. Researchers globally have now begun to cooperate and exchange their scientific results, ensuring that a treatment for the disease can be easily applied through concentrated effort.

    Bioinformatics has been one of the key methods to examine viral data in this daunting scenario since it provides valuable knowledge on the genetic structure of the virus and also specifically seeks to produce medicines or vaccines to deter the deadly disease.

    By offering many plausible paths for hundreds of alternatives, bioinformatics will dramatically reduce study costs. Bioinformatics can evaluate a vast number of data to establish a theory which can be further tested by tests in the laboratory.

    Analyzing the data available allows a few to be tested, as Bioinformatics expects, rather than a sequence of trials without a specific target. Thus a researcher can save a great deal of money and workforce and yet easily produce results. Bioinformatics also play a key role in the ongoing COVID-19 crisis by estimating appropriate medicines against viral targets, and these are then checked in the lab for confirmation.

    A potent COVID-19 drug can be produced by the estimation of potential molecules, which can be checked for effectiveness in the laboratory. A bioinformatician can forecast potential molecules to be used as medicines for the disease using such analytical methods or auto-written programs.

    From the sequence analysis to the final prediction of the drug candidate, multiple steps must follow and can be broadly separated into five segments – the virus sequence recovery from nuclear acid data, sequence analysis by analogy with other virus sequences, viral sequence phylogenetic analysis, how the target virus evolved from others computational analysis.

    Bioinformatics Databases:

    Immediately after the discovery of the SARS-CoV-2 in Wuhan city of China in December 2019, scientists experimentally determined the sequence of the virus and deposited that in the public database so that others can access it freely and work on it. Bioinformaticians downloaded the sequence from the database and started analyzing the sequence to extract useful information about the virus as this is the first step in the drug development against COVID-19.

    Sequence Comparison:

    The SARS-CoV-2 sequence was compared with other viruses, especially other coronaviruses, and found that it has sequence similarity with SARS-CoV which was responsible for the previous SARS outbreak in 2003. Also, the SARS-CoV-2 sequence was found very similar to a coronavirus found in bats and from that information it was predicted that the virus was probably originated in bats. Subsequently acquiring favorable mutations or changes in its genome the virus jumped to humans from bats thorough a pangolin intermediate – all this information was obtained by analyzing viral sequences which again indicates the significance of Bioinformatics.

    Phylogenetic Analysis:

    From sequence and phylogenetic analysis scientists also found out that at least three different strains (types A, B, and C) of the virus are currently circulating in different regions of the world. Type A was the ancestral strain that moved from China to Europe and the other strain B originated from A and then moved to America. Type C again originated from A by changing its genome and currently prevalent in Asia. All these fascinating information was obtained due to the help of Bioinformatic analysis.

    Building Structural Models:

    Once the genetic information of SARS-CoV-2 was analyzed to find out genes that it holds and what type of proteins it encodes, scientists generated theoretical models of all the important proteins of the virus. If one can inhibit those essential proteins of the virus, the virus can be stopped from further infecting others. In the absence of any experimental structures of the viral proteins, theoretical models can be built by a process called homology modeling where if structures of similar proteins from other viruses are available those can be used as templates to generate theoretical structures of target proteins. Structures of the proteins are important for designing drugs against those, and therefore, scientists built theoretical models of important viral proteins that can be targeted by inhibitor molecules.

    Drug Designing:

    The final step in the process is to use existing drug molecules or modify the structures of existing drug molecules and ‘dock’ them against the viral proteins to see whether these molecules are binding to the important sites on the viral proteins or not by computational analysis. If some molecules are found which can bind to the viral proteins with high affinity, then those molecules can be further tested in the laboratory to find out their effectiveness. This way Bioinformatics can help immensely to design new drugs against the SARS-CoV-2 and stop COVID-19 from further spreading. Already the scientists have designed several inhibitory molecules against SARS-CoV-2 and now these molecules are being tested experimentally to find out which one is the most potent in COVID-19.

    Scope in India for Bioinformatics:

    The present crisis demonstrates the significance and complexity of applications of bioinformatics and why it is an integral part of a biologist’s understanding. Sadly, in India, there are few jobs in bioinformatics, which are considered part of the course on biotechnology. Since there are far more positions in biotechnology than in bioinformatics in India, students are encouraged to continue their careers in biotechnology.

    Therefore, students who plan to pursue a career in Bioinformatics can either undertake the Biotechnology BSc or Biotechnology BTech or pursue the Biotechnology MSc postgraduate, but ensure that both of these programs are incorporated into their BIC courses. BSc, BTech and MSc programs in Biotechnology are available at the School of Life Science & Biotech in Adamas University.

    All these programs have Bioinformatics as one of the major components for study. We hope the cure for COVID-19 is found soon so that we can get back to our normal lives again, but it is no doubt that Bioinformatics applications would play an important role in finding the vaccine.

    How Does Bioinformatics Help In Drug Discovery With Example?

    Rajat Singh
    Rajat Singh is the Editor-in-chief at Bioinformatics India, he is a Master's in Bioinformatics and validates all the data present on this website. Independent of his academic qualifications he is a marketing geek and loves to explore trends in SEO, Keyword research, Web design & UI/UX improvement.

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