Introducing Cheminformatics eBook

Introducing Cheminformatics: an intensive  self-study guide is a complete self-study guide designed to give you a rapid introduction to the emerging field of cheminformatics, including the history of the field, representing 2D and 3D chemical structures on computer, storing and using databases of chemical and related biological information, handling chemical information on the web and in the scholarly literature, and giving an overview of some advanced topics such as clustering and diversity, QSAR and predictive modeling, 3D alignment and docking, and writing cheminformatics software. It is aimed at life scientists, computer scientists, scientific librarians and other practitioners in both industry and academia who need a rapid, flexible introduction to this field, at low cost relative to traditional courses, and with maximum flexibility - not requiring attendance at lectures or submission of assignments by a set date. The guide is suitable for:

  • Scientists or IT professionals working in the pharmaceutical or biotech industries
  • Academics or professionals needing to understand the methods of cheminformatics
  • Bioinformaticians wishing to work on the boundary with chemistry
  • Chemistry librarians

The guide is provided in PDF format, and is split into 12 lessons, each focusing on a particular area of cheminformatics. The first six are focused on the foundational aspects of the field, such as representing 2D structures, and the remaining six cover more advanced applications in the field. Each lesson details learning objectives and concludes with a set of questions that are designed to be thought provoking, with responses and answers in a final chapter. The text is hyperlinked to current resources on the web, with references to pertinent external articles where appropriate. The areas covered are:

  • The history and current practice of cheminformatics
  • Representing 2D chemical structures on computer
  • Characterizing 2D structures with descriptors and fingerprints
  • Storing and searching 2D structures in databases
  • Handling chemical reactions on computer
  • Representing 3D chemical structures on computer
  • Chemical structures on the web and in the scholarly literature
  • Cheminformatics in the chemistry library
  • Analyzing chemical datasets using clustering and diversity
  • Predicting biological activities of chemical compounds
  • Working with 3D chemical structures
  • Programming toolkits for cheminformatics

Purchase the guide on LuLu as a PDF