ⓘ Cheminformatics is the study of large amounts of chemical information. It is done mostly with the help of computers. These tools are used by pharmaceutical comp ..


ⓘ Cheminformatics

Cheminformatics is the study of large amounts of chemical information. It is done mostly with the help of computers. These tools are used by pharmaceutical companies to discovery new drugs.

Cheminformatics uses computer science and information technology to help solve chemistry problems. Cheminformatics deals with algorithms, databases and information systems, web technologies, artificial intelligence and soft computing, information and computation theory, software engineering, data mining, image processing, modeling and simulation, signal processing, discrete mathematics, control and system theory, circuit theory, and statistics, for generating new knowledge of chemistry.


1. Basics

Cheminformatics combines the scientific working fields of chemistry and computer science. Cheminformatics can also be applied to data analysis for the paper, pulp and dye industries.


2.1. Uses Storage and retrieval

The primary application of cheminformatics is in the storage of information relating to compounds. The efficient search of such stored information includes topics that are dealt with in computer science as data mining and machine learning.


2.2. Uses File formats

Computers represent chemical structures in specialized formats such as the XML-based Chemical Markup Language or SMILES. While some formats are suited for visual representations in 2 or 3 dimensions, others are more suited for studying physical interactions, modeling and docking studies.


2.3. Uses Virtual libraries

Chemical data can pertain to real or virtual molecules. Virtual compounds may be used to explore chemical space and predict new compounds with desired properties.

Virtual libraries of classes of compounds were recently generated using the FOG fragment optimized growth algorithm.


2.4. Uses Virtual screening

Instead og testing the actual chemicals, virtual screening involves screening compounds by computer, to identify members likely to possess desired properties such as biological activity against a given target.


2.5. Uses Quantitative structure-activity relationship QSAR

This is to predict the activity of compounds from their structures. These studies link cheminofrmatics to chemometrics. Chemical expert systems are also relevant. They represent parts of chemical knowledge in computers.


3. Other websites

  • Comprehensive cheminformatics link list and data set repository
  • Cheminformatics research at NovaMechanics Cyprus
  • Indiana Cheminformatics Education Portal Archived 2010-10-14 at the Wayback Machine
  • A cheminformatics glossary
  • Cheminformatics at Rensselaer Polytechnic Institute
  • Cheminformatics studies from Unilever Centre for Molecular Informatics to OpenEye
  • The Cheminformatics and QSAR Society
  • OEChem Cheminformatics Programming Toolkit
  • Cheminformatics research at the Unilever Centre for Molecular Informatics, Cambridge, UK Archived 2010-02-21 at the Wayback Machine
  • Weblink-Cheminformatics SW and DB
  • UK-QSAR and ChemoInformatics Group
  • YACHS Yet Another CHemistry Summarizer, Laboratoire Informatique dAvignon LIA, France Archived 2011-03-16 at the Wayback Machine
  • Chemical Informatics Education Archived 2007-11-15 at the Wayback Machine and Research Archived 2010-10-22 at the Wayback Machine at Indiana University
  • Famous Cheminformatics quotations Archived 2006-06-14 at the Wayback Machine
  • Education and Research at the University of Hamburg Archived 2009-04-30 at the Wayback Machine
  • The Chemical Structure Association Trust see also CSA Trust.
  • The Blue Obelisk Movement
  • Cheminformatics at Indiana University Archived 2012-02-07 at the Wayback Machine
  • International Conference on Chemoinformatics at NCL,Pune Archived 2013-01-08 at
  • The eCheminfo Network and Community of Practice
  • Chemoinformatics initiatives at NCL Pune, India Archived 2009-08-24 at the Wayback Machine