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.