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Cheminformatics (Chemoinformatics; Chemical informatics)


Cheminformatics is the application of computer, software and informational techniques to solve problems in the field of chemistry.

Online available information resources on cheminformatics.

Further information categories about related topics are listed in the navigation menu on the left side of these page.

[Gen] [Lec] [Soft] [Jour] [Research] [Org]


General Information

Chemoinformatics Glossary
Cheminformatics/ Chemoinformatics Glossary & taxonomy - [e]

Electronic Structure Theory
Lecture notes in computational chemistry - Format: PDF - [e]

[Gen] [Lec] [Soft] [Jour] [Research] [Org]


Lecture Notes, Tutorials

Introduction to cheminformatics; practical sessions - [e]

An introduction to the Computer Science and Chemistry of Chemical Information Systems. eMolecules - [e]

Introduction, main concepts and algorithms. LMU - Format: PDF - [e]

[Gen] [Lec] [Soft] [Jour] [Research] [Org]


Software and Programs

List: collections and individual datasets. QSAR Society - [e]

... which are, in contrast to other dataset lists, available in a structural format - [e]

Chemoinformatics software list, and links. QSAR Society - [e]

[Gen] [Lec] [Soft] [Jour] [Research] [Org]



Journal of Chemical Information and Modeling
Astute chemists, computer scientists, and information specialists look to this bimonthly’s insightful research studies, programming innovations, and software and book reviews to keep current with advances in this integral, multidisciplinary field. ACS - [e]

[Gen] [Lec] [Soft] [Jour] [Research] [Org]


Research facilities and departments

QSAR and ChemoInformatics Group: UK-QSAR - [e]

UK: Sheffield
Chemoinformatics Research Group. University of Sheffield - [e]

USA: Bloomington
Cheminformatics group. Indiana University - [e]

[Gen] [Lec] [Soft] [Jour] [Research] [Org]



Cheminformatics and QSAR Society
... of scientists who are involved in Cheminformatics, and/or investigate quantitative structure-activity relationships in medicinal, agricultural, or environmental chemistry - [e]

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Cheminformatics (Chemoinformatics; Chemical informatics)
Cheminformatics, informatics, chemistry, basics, theory, software
10.03.2012 00:00:00 [link check]
10.03.2012 [site update]

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Related Books and Scientific Literature: Cheminformatics:


Andrew R. Leach, Valerie J. Gillet

An Introduction to Chemoinformatics

Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems. This, the first text written specifically for this field, aims to provide an introduction to the major techniques of chemoinformatics. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature. The book is aimed at graduate students, final-year undergraduates, and professional scientists. No prior knowledge is assumed other than a familiarity with chemistry and some basic mathematical concepts.

Springer Netherlands; 2007

Internetchemistry ChemLin 1996 - 2013 A. J.