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.
