Introductory Resources in Cheminformatics
Online Resources
- The Obernai Declaration (from the Workshop Cheminformatics in Europe: Research and Teaching, 2006)
- Bibliography - Chemical Information Retrieval and 3D Searching - Greg Paris
- Software links - from the QSAR and Modelling Society
- Daylight SMILES Tutorial
- ChemIH Forum - a discussion forum with SMILES-based structure drawing enabled
- ChemIH Forum - how to post SMILES on ChemIH Forum
- QSAR World
- SMILES PowerPoint 1 (ppt)
- Chemoinf.com - The Chemoinformatics Hub
- QSAR [and other] Software
- Vigyaan - a self-contained suite of chemoinformatics software
- ChemTK Evaluation Package
- Cheminformatics Virtual Classroom
- Molecular Docking Web (Garrett M. Morris)
- Molecular Descriptors
- Molecular Conceptor
- Cheminformatics 101 (eMolecules)
- Chemical Informatics Undergraduate Course at Indiana University (1 credit hour)
- An (Opinionated) Guide to Microarray Data Analysis (Mark Reimers)
- BioMolecular Explorer 3D
- Dalke Scientific (Cheminformatics Python programming)
- JOELib - cheminformatics library
- The Chemistry Development Kit
- OpenBabel
- iBabel
- E-BABEL Interactive Molecular Structure Formats Interconversion Program (part of the Virtual Computational Chemistry Laboratory)
- VCCLAB - Virtual Computational Chemistry Laboratory
- Frowns ChemoInformatics System
- cheminfo.org
- CML (Chemical Markup Language) Discussion Forum
- MQL – Molecular Query Language
- Unofficial InChI FAQ
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.