Theory, Practice, & Products

  • B. A. Bunin
  • B. Siesel
  • G. A. Morales
  • J. Bajorath

Table of contents

  1. Front Matter
    Pages I-XI
  2. Pages 51-269
  3. Back Matter
    Pages 271-295

About this book


Chemoinformatics: Theory, Practice & Products covers theory, commercially available packages and applications of Chemoinformatics. Chemoinformatics is broadly defined as the use of information technology to assist in the acquisition, analysis and management of data and information relating to chemical compounds and their properties. This ranges from molecular modelling, to reactions, to spectra, to structure-activity relationships associated with chemicals. Computational scientists, chemists, and biologists all rely on the rapidly evolving field of Chemoinformatics. Chemoinformatics: Theory, Practice & Products is an essential handbook for determining the right Chemoinformatics method or technology to use. There has been an explosion of new Chemoinformatics tools and techniques. Each technique has its own utility, scope, and limitations, as well as meeting resistance to use by experimentalists. The purpose of Chemoinformatics: Theory, Practice & Products is to provide computational scientists, medicinal chemists and biologists with unique practical information and the underlying theories relating to modern Chemoinformatics and related drug discovery informatics technologies.

The book also provides a summary of currently available, state-of-the-art, commercial Chemoinformatics products, with a specific focus on databases, toolkits, and modelling technologies designed for drug discovery. It will be broadly useful as a reference text for experimentalists wishing to rapidly navigate the expanding field, as well as the more expert computational scientists wishing to stay up to date.

It is primarily intended for applied researchers from the chemical and pharmaceutical industry, academic investigators, and graduate students.


Chemical R&D Chemoinformatics Chimera Computer Applications Drug Discovery Pharmaceuticals PubChem RasMol algorithms chemistry database database design databases machine learning medicinal chemistry

Authors and affiliations

  • B. A. Bunin
    • 1
  • B. Siesel
    • 2
  • G. A. Morales
    • 3
  • J. Bajorath
    • 4
  1. 1.Collaborative Drug DiscoverySan MateoU.S.A.
  2. 2.Merrill Lynch & Co.San FranciscoU.S.A.
  3. 3.Telik Inc.Palo AltoU.S.A.
  4. 4.Rheinische Friedrich-Wilhelms-UniversitätBonnGermany

Bibliographic information