© 2014

Practical Chemoinformatics


Table of contents

  1. Front Matter
    Pages i-xxi
  2. Muthukumarasamy Karthikeyan, Renu Vyas
    Pages 1-92
  3. Muthukumarasamy Karthikeyan, Renu Vyas
    Pages 133-194
  4. Muthukumarasamy Karthikeyan, Renu Vyas
    Pages 195-269
  5. Muthukumarasamy Karthikeyan, Renu Vyas
    Pages 271-316
  6. Muthukumarasamy Karthikeyan, Renu Vyas
    Pages 317-374
  7. Muthukumarasamy Karthikeyan, Renu Vyas
    Pages 375-414
  8. Muthukumarasamy Karthikeyan, Renu Vyas
    Pages 415-449
  9. Muthukumarasamy Karthikeyan, Renu Vyas
    Pages 451-499
  10. Muthukumarasamy Karthikeyan, Renu Vyas
    Pages 501-528
  11. Back Matter
    Pages 529-533

About this book


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.


Chemical Structure Encoding Chemoinformatics High performance computing Opensource tools (CDK) SAR Structure Activity Relationships

Authors and affiliations

  1. 1.Digital Information Resource CentreNational Chemical LaboratoryPuneIndia
  2. 2.Division of Chemical Engineering and Process DevelopmentNational Chemical LaboratoryPuneIndia

About the authors

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.

Bibliographic information

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