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[Click]
Open Source & Open Data !
Distributed
Chemical Computing Using ChemStar:
An Open Source Java Remote Method Invocation
Architecture Applied to Large Scale Molecular Data from
PubChem M.
Karthikeyan et al., Web Release Date: 11-Apr-2008;
(Article) DOI: 10.1021/ci700334f
Abstract
Full: HTML /
PDF
[J.
Chem. Inf. Modeling ] ACS
Harvesting
Chemical Information from the Internet Using a
Distributed Approach: ChemXtreme
M. Karthikeyan et al., 10-Feb-2006;
(Article) DOI: 10.1021/ci050329+
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Full: HTML /
PDF (1021K) |
[Workshop:
Basic Chemoinformatics Tools ]
11-12
August 2008 Completed
!
[report day-1][
report day-2]
[Bioinformatics]
Search
Protein Database
(~24000)
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What is New ?
[click]
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About
Mol(ecule)Table:
Chemistry,
the science of materials and their transformation,
exhibits a broad diversity of information, which by now
encompasses an enormous body of knowledge about chemical
structure, properties and reactions. Comparable efforts
are needed to master the flood of information and
accumulated knowledge in chemistry today. In this moltable initiatives we create
several databases of both chemical and pharmaceutical
importance.
Recently
at NCL we also established a QSPR
strategy for predicting Melting point of diverse class
of organic molecules [click here for publication] from chemical structure using
artificial neural network. We also established new molecular
encoding as barcodes [click here for publication] with truly computable
structures for automatic input data to modeling and
property prediction programs. We also established ChemXtreme
a program to harvest chemical information [click here
for publication] such as
properties, activities, and toxicity of molecules from
Internet web pages. Recently we published (11
April 2008) ChemStar
[click here for publication]
a paper highlighting the Distributed computing
environment for calculating molecular properties for
large collection of PubChem. The source code and data
freely accessible [click
here for publication] We
also provide academic
and industrial training in building
chemical-biological databases related to
chemoinformatics and other commercial
databases and Tools. Please feel free to contact us.
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