Skip to main content
Wikispaces Classroom is now free, social, and easier than ever.
Try it today.
ICEP: Indiana Cheminformatics Education Portal
Pages and Files
2D chemical database searching systems
3D visualization, alignment, docking and scoring
Characterizing 2D structures with descriptors and fingerprints
Chemical structures on the web and in the scholarly literature
Cluster Analysis and Diversity Analysis
Data mining of chemical & biological information
MOOCs and Learning Materials Relevant to Cheminformatics
Quantitative Structure-Activity Relationships (QSAR) and Predictive Models
Representation and characterization of 3D structures
Representation of 2D structures on computer
Add "All Pages"
What is cheminformatics?
Started very early in the history of computing: 1950's for statistical models, 1960's for
first computer representations
, mainly by curious chemists, although the term "cheminformatics" wasn't adopted until the early 1990's (the spelling of this - cheminformatics or chemoinformatics - is still in dispute). The bulk of the foundational work was done in the 70's and 80's, and was strongly supported by the pharmaceutical industry and the need for computational drug discovery research.
I define cheminformatics as
the field of study of all aspects of the representation and use of chemical and related biological information on computers
. Various other definitions have been used.
The history and future directions of cheminformatics and its is nicely documented in some journal articles:
Chemoinformatics: a history
Chemoinformatics: past, present and future
Grand challenges for cheminformatics
There are also some good introductory guides:
Introducing Cheminformatics eBook
- a low-cost ($25) intensive self-learning guide, companion to this website (Wild)
Chemoinformatics - an introduction for computer scientists
An introduction to chemoinformatics
(Leach & Gillet)
: a textbook (Gasteiger)
Note that cheminformatics is highly related to some other areas:
Computational Chemistry: the application of mathematical and computational methods to particularly to theoretical chemistry
Molecular Modeling: using 3D graphics and optimization techniques to help understand the nature and action of compounds and proteins
Computer-Aided Drug Design: the discipline of using computational techniques to assist in the discovery and design of drugs.
Chemogenomics - the study of relationships between chemical compounds and genes
We also have to position it with reference to Bioinformatics, Genomics, Biomedical Informatics, and so on
Cheminformatics has some traditional areas of application (pharmaceutical drug discovery, databases of available chemicals, journal article indexing, patent databases) and some newer ones (pathway databases, probe discovery, polypharmacology, toxicology, etc). In particular, there has recently been a big increase in the amount of chemical information in the public domain, and a deeper integration with other related areas.
Solved problems (kind of...)
How do you represent 2D and 3D chemical structures - Not just a pretty picture
How do you search databases of chemical structures? (Google doesn’t help much, but it might do soon…)
How do you organize large amounts of chemical information?
How do you visualize chemical structures & proteins?
Can computers predict how chemicals are going to behave … in the test tube? … in the body?
Integrating information of multiple types and from many sources
Integrating with bioinformatics tools and other fields
System-wide prediction of the effect of chemicals on the body (systems chemical biology)
Extracting and mining information in journal articles
Journal of Chemical Information and Modeling
Journal of Chemical Theory and Computation
Journal of Cheminformatics
Journal of Computer-Aided Molecular Design
Journal of Molecular Graphics & Modeling
Journal of Computational Chemistry
Journal of Medicinal Chemistry
Reviews in Computational Chemistry
Drug Discovery Today
Nature Reviews Drug Discovery
Expert Opinion on Drug Discovery
Magazines & Online Resources
Scientific Computing World
(no longer updated)
Chemical Information Sources Wiki
Useful Chemistry blog
Murray Rust blog
help on how to format text
Turn off "Getting Started"