Cheminformatics Services

Chemical information has been composed and indexed for more than 100 years at the present, for the majority of that occasion in the type of books and journals. In recent period on the other hand, printed materials have shown a startling predisposition to increase in price, a trend which if continuous might end result in libraries in 10-15 years time being capable to afford only 20% of the purchases they create at present. By the moment information reaches the printed page, it might be months or years old, and possibly no longer contemporary. Books also go missing and journals spend time at the binders. In searching for information, you are also at the compassion of whatever index is presented and finding listening carefully and organized chemical information is a skill which can take some time to learn. If the information you want is complex, a photocopy of the printed page will need to be made, and finally you may have to physically enter such information into your instrument or word processor or computer program, a particularly error-prone process.

Starting around 1982, chemistry materials appearing progress in online and followed a decade where chemistry departments had to develop an allied information technology infra-structure of networking and computer systems before they could take advantage of this mode of liberation. Indexing and searching is at the present far further proficient, and complex information can be transferred without the peril of typographical errors being introduced. The overabundance of new on-line information sources brings novel problems conversely. Whereas the printed sheet offers a single user interface, few online exploration programs adopted any constant or regular interface, and often both had to be learnt anew. Few were intuitive. In 1995, a new constant metaphor based on the World Wide Web started promising. Its use is illustrated here with examples of number of dissimilar information sources, both universal and particular to chemistry. The objective of the experiment is to determine how useful each information source is, and how  data about the subject can be mined and transformed into information with the concluding objective of acquiring  information about the subject.

The best solutions for organizations in computational chemistry or Cheminformatics services are drawing up catalogs that are mineable with your chemical structures and all data can easily be stored into one or several databanks.

Features of Computational Chemistry Services

The chemical structures can be drawn manually or can be imported from SDF files that can be created using different software tools. It may be utilized as an extended arm of Customer's Research and Development activities for identifying the New Chemical Entities - NCEs.

The customer will be using their respective strengths and technologies in drug discovery to jointly carry out target and compound screening toward identification of NCEs.

Data Mining and Molecular Modeling:

The contract company is well equipped to carry out the following Data Mining and Molecular Modeling activities as part of full drug discovery cycle.

Target identification from Public Domain Sources

Selecting the target lists for screening and identification of hits through virtual screening.

Virtual Lead Optimization through QSAR and other modeling methods.

The company internal development tools such as Text Mining and Compound Library Maker will be completely utilized for the project as and when they are required along with the other industry standard molecular modeling and cheminformatics products.

Other Services in Computational Chemistry

Customizable software tools development for computational chemistry  or  cheminformatics.

Customization of existing tools available in the market to suit the scientist requirements.