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Practical Chemoinformatics
Taschenbuch von Renu Vyas (u. a.)
Sprache: Englisch

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Beschreibung
Chemoinformatics is equipped to impact our life in a big way mainly in the fields of chemical, medical and material sciences. This book is a product of several years of experience and passion for the subject written in a simple lucid style to attract the interest of the student community who wish to master chemoinformatics as a career. The topics chosen cover the entire spectrum of chemoinformatics activities (methods, data and tools). The algorithms, open source databases, tutorials supporting theory using standard datasets, guidelines, questions and do it yourself exercises will make it valuable to the academic research community. At the same time every chapter devotes a section on development of new software tools relevant for the growing pharmaceutical, fine chemicals and life sciences industry. The book is intended to assist beginners to hone their skills and also constitute an interesting reading for the experts.
Chemoinformatics is equipped to impact our life in a big way mainly in the fields of chemical, medical and material sciences. This book is a product of several years of experience and passion for the subject written in a simple lucid style to attract the interest of the student community who wish to master chemoinformatics as a career. The topics chosen cover the entire spectrum of chemoinformatics activities (methods, data and tools). The algorithms, open source databases, tutorials supporting theory using standard datasets, guidelines, questions and do it yourself exercises will make it valuable to the academic research community. At the same time every chapter devotes a section on development of new software tools relevant for the growing pharmaceutical, fine chemicals and life sciences industry. The book is intended to assist beginners to hone their skills and also constitute an interesting reading for the experts.
Über den Autor

Muthukumarasamy Karthikeyan obtained his Bachelors and Masters Degree in Chemistry from Pondicherry University and Ph.D. (Chemistry) from National Chemical Laboratory (University of Pune) in the area of Organic Synthesis. He began his career as a scientist in Armament Research Development Establishment (Ministry of Defence, DRDO) Pune and then joined CSIR -National Chemical Laboratory, Pune as a senior scientist and since then he is pursuing his active research career in Chemoinformatics especially in the area of high performance computing for molecular informatics and its application in lead identification and lead discovery. In 2007 he organized first International Conference on Chemoinformatics. He has published several key papers in chemoinformatics handling large scale molecular data including entire Pubchem repository (ChemStar) which currently holds 70+ million entries and harvesting chemical information from Google (ChemXtreme) with 10+ billion web pages. He is also the recipient of BOYSCAST Fellowship from Department of Science and Technology, and Long term Overseas Associateship from Department of Biotechnology. He is a regular visiting scientist/professor at the University of North Carolina at Chapel Hill, USA. His current interest includes development of open-source tools in visual computing for molecular informatics (ChemRobot), hybrid computing (distributed, parallel, cloud) using multicore CPU-GPU processors as a web-based problem solving environment in chemical informatics. He is a member in the executive advisory board of journal of Molecular Informatics from Wiley. Currently he is serving as a guest editor for a special issue on chemoinformatics for virtual screening.

Renu Vyas is currently a DST scientist at National Chemical Laboratory Pune, India. She pursued her PhD in synthetic organic chemistry at National Chemical Laboratory and postdoctoral studies at University of Tennessee USA. She is the recipient of several university and national level fellowships. She has a number of research publications in internationally renowned journals, reviews and book chapters to her credit. She held high positions and possesses varied experience in research, teaching, administration and software industry. Her research interests include molecular modeling in the twin domains of chemoinformatics and bioinformatics.

Zusammenfassung

Enables the readers to practice chemoinformatics with open source tools and open source data

Includes numerous step-by-step tutorials that help the reader to grasp the topics quickly

Provides exposure to open source based computer programs for chemoinformatics

Includes supplementary material: [...]

Inhaltsverzeichnis

Open Source Tools, Techniques and Data in Chemoinformatics.- Chemoinformatics Approach for the Design and Screening of focused virtual libraries.- Machine Learning Methods in Chemoinformatics for Drug Discovery.- Docking and pharmacophore modeling for virtual screening.- Active site directed pose prediction programs for efficient filtering of molecules.- Representation, fingerprinting and modeling of chemical reactions.- Predictive methods for Organic Spectral data Simulation.- Chemical Text mining for Lead Discovery.- Integration of Automated Work flow in Chemoinformatics for drug discovery.- Cloud computing Infrastructure development for Chemoinformatics.

Details
Erscheinungsjahr: 2016
Fachbereich: Theoretische Chemie
Genre: Chemie
Rubrik: Naturwissenschaften & Technik
Medium: Taschenbuch
Inhalt: xxi
533 S.
621 s/w Illustr.
533 p. 621 illus.
ISBN-13: 9788132234913
ISBN-10: 813223491X
Sprache: Englisch
Ausstattung / Beilage: Paperback
Einband: Kartoniert / Broschiert
Autor: Vyas, Renu
Karthikeyan, Muthukumarasamy
Auflage: Softcover reprint of the original 1st ed. 2014
Hersteller: Springer India
Springer India Ltd.
Maße: 235 x 155 x 30 mm
Von/Mit: Renu Vyas (u. a.)
Erscheinungsdatum: 03.09.2016
Gewicht: 0,832 kg
Artikel-ID: 103418322
Über den Autor

Muthukumarasamy Karthikeyan obtained his Bachelors and Masters Degree in Chemistry from Pondicherry University and Ph.D. (Chemistry) from National Chemical Laboratory (University of Pune) in the area of Organic Synthesis. He began his career as a scientist in Armament Research Development Establishment (Ministry of Defence, DRDO) Pune and then joined CSIR -National Chemical Laboratory, Pune as a senior scientist and since then he is pursuing his active research career in Chemoinformatics especially in the area of high performance computing for molecular informatics and its application in lead identification and lead discovery. In 2007 he organized first International Conference on Chemoinformatics. He has published several key papers in chemoinformatics handling large scale molecular data including entire Pubchem repository (ChemStar) which currently holds 70+ million entries and harvesting chemical information from Google (ChemXtreme) with 10+ billion web pages. He is also the recipient of BOYSCAST Fellowship from Department of Science and Technology, and Long term Overseas Associateship from Department of Biotechnology. He is a regular visiting scientist/professor at the University of North Carolina at Chapel Hill, USA. His current interest includes development of open-source tools in visual computing for molecular informatics (ChemRobot), hybrid computing (distributed, parallel, cloud) using multicore CPU-GPU processors as a web-based problem solving environment in chemical informatics. He is a member in the executive advisory board of journal of Molecular Informatics from Wiley. Currently he is serving as a guest editor for a special issue on chemoinformatics for virtual screening.

Renu Vyas is currently a DST scientist at National Chemical Laboratory Pune, India. She pursued her PhD in synthetic organic chemistry at National Chemical Laboratory and postdoctoral studies at University of Tennessee USA. She is the recipient of several university and national level fellowships. She has a number of research publications in internationally renowned journals, reviews and book chapters to her credit. She held high positions and possesses varied experience in research, teaching, administration and software industry. Her research interests include molecular modeling in the twin domains of chemoinformatics and bioinformatics.

Zusammenfassung

Enables the readers to practice chemoinformatics with open source tools and open source data

Includes numerous step-by-step tutorials that help the reader to grasp the topics quickly

Provides exposure to open source based computer programs for chemoinformatics

Includes supplementary material: [...]

Inhaltsverzeichnis

Open Source Tools, Techniques and Data in Chemoinformatics.- Chemoinformatics Approach for the Design and Screening of focused virtual libraries.- Machine Learning Methods in Chemoinformatics for Drug Discovery.- Docking and pharmacophore modeling for virtual screening.- Active site directed pose prediction programs for efficient filtering of molecules.- Representation, fingerprinting and modeling of chemical reactions.- Predictive methods for Organic Spectral data Simulation.- Chemical Text mining for Lead Discovery.- Integration of Automated Work flow in Chemoinformatics for drug discovery.- Cloud computing Infrastructure development for Chemoinformatics.

Details
Erscheinungsjahr: 2016
Fachbereich: Theoretische Chemie
Genre: Chemie
Rubrik: Naturwissenschaften & Technik
Medium: Taschenbuch
Inhalt: xxi
533 S.
621 s/w Illustr.
533 p. 621 illus.
ISBN-13: 9788132234913
ISBN-10: 813223491X
Sprache: Englisch
Ausstattung / Beilage: Paperback
Einband: Kartoniert / Broschiert
Autor: Vyas, Renu
Karthikeyan, Muthukumarasamy
Auflage: Softcover reprint of the original 1st ed. 2014
Hersteller: Springer India
Springer India Ltd.
Maße: 235 x 155 x 30 mm
Von/Mit: Renu Vyas (u. a.)
Erscheinungsdatum: 03.09.2016
Gewicht: 0,832 kg
Artikel-ID: 103418322
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