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Physico-Chemical Property Calculations
of Compounds
About 130 molecular descriptors, which represent various physico-chemical
properties of molecular structures, are calculated in our product,
PreADME. There are constitutional,
topological, physico-chemical and geometrical descriptors that
are useful to the prediction of ADME/Tox. properties of drug
candidates, for example the number of H- bond acceptors, The
number of rotatable bonds, calculated logP, topological polar
surface area, molecular connectivity indices, and so on. Please
visit the page of molecular descriptors calculation in our PreADME
for more information.
We will develop modules for calculation
of water solubility (in pure water and in buffers) and association
constant (pKa) in the future.
Prediction of ADME/Tox. Properties of Chemical
Compounds
The number of new compounds in the drug market failed due to
poor pharmacokinetic properties. The ability to predict so called
ADME/Tox. (absorption, distribution, metabolism, excretion,
and toxicity) properties from molecular structure would have
a tremendous impact on the drug discovery process.
We are preparing useful applications for virtual screening
of drug candidates from molecular structures of them without
the need of any experimental parameters. Now our application
is prepared to predict the physico-chemical properties of 'drug-like'
molecules in the PreADME.
Specifically, we are interested in the prediction of physico-chemical
properties that play a critical role in determining the bioavailability
of therapeutic agents, such as absorption prediction(Caco-2,
MDCK, HIA, BBB etc.), drug-likeness (or lead-likeness) prediction
and metabolism prediction.
Chemical Structure and Property Databases
for Drug Design
We have constructed chemical databases including about 2,000,000
compounds and developed various search engines for the drug
discovery. Our chemical databases contains 2D/3D chemical structures
and 2D/ 3D descriptors of them like molecular connectivity indices,
valence connectivity indices, calculated logP, and so on.
In our search engine, not only simple search with chemical
names, molecular weight and molecular formula but the similarity
search by 2D or 3D structures and 2D exact structure/substructure
search are prepared also.
Chemical Library Design and Analysis
Combinatorial chemistry is now an established part of the drug
discovery process, virtual library designs are playing an increasingly
important role in several stages of this process. These libraries
can produce high-throughput screening hits for potential drug
candidates.
We can perform quick calculation of molecular descriptors for
design of virtual combinatorial library. We have developed the
statistical modules such as multiple regression analysis, principle
component analysis and factor analysis. In addition we have
developed the various algorithms, evolutionary algorithm and
artificial neural network, for understanding the relationship
between physico-chemical properties and biological activities
in chemical structures.
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