Informatics

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Informatics

Chemical space is a concept in cheminformatics referring to the property space spanned by all possible molecules and chemical compounds adhering to a given set of construction principles and boundary conditions. It contains millions of compounds which are readily accessible and available to researchers. It is a library used in the method of molecular docking.

Theoretical spaces

A chemical space often referred to in cheminformatics is that of potential pharmacologically active molecules. Its size is estimated to be in the order of 1060 molecules. There are no rigorous methods for determining the precise size of this space. The assumptions  used for estimating the number of potential pharmacologically active molecules, however, use the Lipinski rules, in particular the molecular weight limit of 500. The estimate also restricts the chemical elements used to be Carbon, Hydrogen, Oxygen, Nitrogen and Sulfur. It further makes the assumption of a maximum of 30 atoms to stay below 500 Daltons, allows for branching and a maximum of 4 rings and arrives at an estimate of 1063. This number is often misquoted in subsequent publications to be the estimated size of the whole organic chemistry space, which would be much larger if including the halogens and other elements. In addition to the drug-like space and lead-like space that are, in part, defined by the Lipinski's rule of five, the concept of known drug space (KDS), which is defined by the molecular descriptors of marketed drugs, has also been introduced. KDS can be used to help predict the boundaries of chemical spaces for drug development by comparing the structure of the molecules that are undergoing design and synthesis to the molecular descriptor parameters that are defined by the KDS.

Chemical Informatics is Insight medical publisher journal and also one of the most emerging fields in the present scenario. It is a multidisciplinary field which covers the research containing molecular design tools for finding the best fitting compounds which address to particular targets.

Chemical Informatics is a vast field that aims to disseminate information regarding the design, structures, creation, dissemination, visualization and the use of chemical information. Chemical Informatics Journal aims to supply scientists of resources in order to provide the scientific knowledge through the publication of peer-reviewed, high quality, scientific papers and other material on all topics related to Chemical information, Software and databases.

Submission

Article submissions should be done using the online Editor Tracking System or through E-mail IDs provided at the respective journal’s site.

Submit manuscript to http://www.imedpub.com/submissions/chemical-informatics.html or as an E-mail attachment to our editorial office at chemicalinformatics@chemistryjournals.org

 

Contact

Elsa
Journal Manager

Whatsup: +44-20-3608-4181
Chemical Informatics-Open Access