Chemical Information Sources/SIRCh/Cheminformatics/Introductory Resources

SIRCh: Selected Internet Resources for Chemistry

Tutorials

 * Cheminformatics 101 (eMolecules)
 * I571 Chemical Information Technology (David J. Wild, Indiana University)
 * Molecular Conceptor

Tutorials: SMILES

 * Daylight SMILES Tutorial

Molecular Modeling

 * Molecular Docking Web (Garrett M. Morris)
 * Molecular Descriptors
 * Molecular Conceptor
 * ChemTK Evaluation Package
 * BioMolecular Explorer 3D

QSAR

 * QSAR World

Software

 * Software links - from the Cheminformatics and QSAR Society
 * Vigyaan - bio/chemical software workbench

Miscellaneous

 * The Obernai Declaration (from the Workshop Cheminformatics in Europe: Research and Teaching, 2006)
 * Bibliography - Chemical Information Retrieval and 3D Searching - Greg Paris
 * Chemoinf.com - The Chemoinformatics Hub
 * An (Opinionated) Guide to Microarray Data Analysis (Mark Reimers)
 * Dalke Scientific (Cheminformatics Python programming)
 * JOELib - cheminformatics library
 * [CDK] The Chemistry Development Kit
 * OpenBabel
 * iBabel
 * Frowns ChemoInformatics System
 * cheminfo.org
 * CML (Chemical Markup Language) Discussion Forum
 * MQL – Molecular Query Language
 * Unofficial InChI FAQ

Cheminformatics Books

 * Chemometrics and chemoinformatics. Washington, DC: American Chemical Society, c2005.
 * Bunin, Barry A. Chemoinformatics: Theory, Practice, and Products. Dordrecht: Springer, 2007
 * Bajorath, Juergen, ed. Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery. Totowa, N.J.: Humana Press, c2004.
 * Gasteiger, Johann; Engle, Thomas, eds. Chemoinformatics: A Textbook. Weinheim, Germany: Wiley-VCH, 2003.
 * Gasteiger, Johann, ed. Handbook of Chemoinformatics: From Data to Knowledge. 4 vol. Weinheim, Germany: Wiley-VCH, 2003.
 * Leach, Andrew R.; Gillet, Valerie J. An Introduction to Chemoinformatics. Dordrecht: Kluwer, 2003.
 * Oprea, Tudor I. Chemoinformatics in Drug Discovery. Weinheim: Wiley-VCH, 2005.
 * Pirrung, Michael C. Molecular Diversity and Combinatorial Chemistry: Principles and Applications. Amsterdam: Elsevier, 2004.
 * Ekins, Sean, ed. Computer Applications in Pharmaceutical Research and Development. Hoboken, N.J.: Wiley, 2006.