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This handbook provides an introduction as well as a detailed description of the application of various techniques used in chemo- and bioinformatics. It covers basic topics such as a discussion of computational techniques used in the predictions of structures, properties, and dynamics of small compounds, macromolecules, and their complexes. Diverse applications of QSAR methods are also revealed. Various chapters offer specifics of current methodologies used by research labs in the pharmaceutical industry for drug design. Modern computational approaches taking advantage of searching big data, using artificial intelligence and machine learning are discussed, while the necessity of applying such advanced novel techniques for bio- and chemo-informatics is revealed.
It combines nicely together discussion and assessment of both closely related fields of modern informatics. This handbook is a welcome addition to the university libraries, research institutes, as well as to basic textbook resources of individual researchers. The target audience includes students (both graduate and advanced undergraduate), university researchers, scientists working in private and governmental laboratories as well as a large group of developers from pharmaceutical and medical institutes and related industrial research centers.
List of contents
1 Computational Biology and Biochemistry.- 2 Cheminformatics I: Ligand-Based Molecular Modeling.- 3 Cheminformatics II: Structure-Based Molecular Modeling and Drug Design.- 4 Bioinformatics.- 5 Machine Learning, Artificial intelligence, and Big Data.
About the author
Prof. Jerzy Leszczynski
, a computational quantum chemist, Professor of Chemistry, and President’s Distinguished Fellow at the Jackson State University (JSU) joined the faculty of the JSU Department of Chemistry in 1990. Dr. Leszczynski attended the Technical University of Wroclaw (TUW) in Wroclaw, Poland obtaining his M.S (1972) and Ph.D. (1975) degrees. He directs NSF Interdisciplinary Nanotoxicity CREST Center. Two areas of his research contributions are the most noticeable: investigations of DNA fragments and development of novel techniques for investigation of properties and toxicity of nanomaterials. Dr. Leszczynski has served as referee for over 50 journals and has published over 1,000 referred papers and 80 book chapters. He has given about 1000 presentations, with over 250 of those being invited presentations. His papers have been cited over 37,500 times and his Hirsh Index amounts to 92. He is the recipient of the White House Millennium Award for Teachingand Research Excellence in Mathematics, Science, and Engineering. Other selected awards include: Member of the European Academy of Sciences 2002; Guest Professorship, Chinese Academy of Sciences, Shanghai, 2002; Honorary Doctorate, Dnipropetrovsk National University, 2003, Honorary Professorship, Wroclaw University of Technology, 2004; Member, European Academy of Sciences, Arts and Humanities, 2004; Award for Research Collaboration on Investigations of Interactions in Molecular Complexes and Active Centers of Enzymes, Polish Minister of Science and Higher Education, 2006; the Maria Sklodowska-Curie’s Medal (Medal for prominent chemists working permanently abroad), Polish Chemical Society, 2007 and the USA Presidential Award for Excellence in Science, Mathematics, and Engineering Mentoring, 2009, Honorary Professorship, Chongqing Normal University, the title of Professor bestowed on him by the President of Polish Republic in 2010, Award of the Academic Council of the Taras Shevchenko National University (TSNU) of Kyiv, Ukraine in 2013, Guest Professor, Jiangnan University, China, 2014, Honorary Doctorate, Wroclaw University of Technology, 2016. He is the chairman of the organizing committee for the annual International Conference Series on Current Trends in Computational Chemistry (since 1992); chairman of the organizing committee for Southern Schools on Computational Chemistry and Material Sciences Series (since 2001); editor of a total of over 50 books including: book series: "Computational Chemistry: Reviews of Current Trends" World Scientific; Editor of a book series “Challenges and Advances in Computational Chemistry and Physics,” (Springer); Editor of a book series “Practical Aspects of Computational Chemistry” (Springer); Editor of two editions of the “Handbook of Computational Chemistry” (Springer); Series Editor for “Lecture Notes in Chemistry” (Springer), and editor and member of editorial boards of eight journals.
Summary
This handbook provides an introduction as well as a detailed description of the application of various techniques used in chemo- and bioinformatics. It covers basic topics such as a discussion of computational techniques used in the predictions of structures, properties, and dynamics of small compounds, macromolecules, and their complexes. Diverse applications of QSAR methods are also revealed. Various chapters offer specifics of current methodologies used by research labs in the pharmaceutical industry for drug design. Modern computational approaches taking advantage of searching big data, using artificial intelligence and machine learning are discussed, while the necessity of applying such advanced novel techniques for bio- and chemo-informatics is revealed.
It combines nicely together discussion and assessment of both closely related fields of modern informatics. This handbook is a welcome addition to the university libraries, research institutes, as well as to basic textbook resources of individual researchers. The target audience includes students (both graduate and advanced undergraduate), university researchers, scientists working in private and governmental laboratories as well as a large group of developers from pharmaceutical and medical institutes and related industrial research centers.
