Docking software, now with inhibition constant calculator On-line testing is launched

					Quantum Pharmaceuticals, a developer of breakthrough computer aided drug
design and computational chemistry technologies, presents new free web
service: on-line inhibition constant calculator as a showcase for its new
docking software.   An accurate determination of inhibition constant for
protein-ligand complexes plays a critical role in modern drug discovery
describing binding interaction.    A binding interaction may mean that the
ligand inhibits the protein's function or acts as an agonist. Docking is
most pertinent to the field of drug design-”most drugs are small
molecules, and using a computational approach allows researchers to
quickly screen large libraries of databases of compounds for virtual
screening against protein targets such as, e.g., HIV reverse
transcriptase. For example, virtual screening and related combinatorial
chemistry techniques are particularly important in searching for new
antibiotics as strains of resistant bacteria increasingly appear due to
overuse of antibiotics. Traditional discovery of drug candidates occurs
by chance or through painstaking work in the lab. Finding active
compounds in common way may take several years and millions of dollars.
Notwithstanding the fact that there are quite a lot of docking software
products currently presented on the market a creation of Quantum docking
is a milestone of whole area. The Quantum computer aided drug design and
computational chemistry technology was developed using a new paradigm in
molecular modeling - applying quantum and molecular physics instead of
statistical scoring-function-like and QSAR-like methods used by the
majority of competitive software tools. It enables for highly effective
industrial computer aided drug design. The problem associated with the
competitive knowledge based approaches is a small size of the training
set used in their program parameters "training" (about    200 complexes,
which is far less than the number of known complexes (about 2500)). While
the performance of the their force fields can be awesome for    complexes
with chemical structure similar to that used in training (that happened
when they achieved this correlation), the power of the first    principles
methods can be clearly judged by their ability to predict absolutely
novel types of interactions and therefore inhibitors. For    example
Quantum do not train its free binding energy to reproduce the
experimental binding affinities and at the same time our test set
consists    of more than 900 complexes. That is the main problem with
scoring function based software. Now researchers have a guaranty that
if they take randomly complex # 901 which will be absolutely novel they
will get the same quality of    calculations as they had previously,
scoring will never give such guaranties.    So it is very difficult to
identify inhibitors of novel classes using such knowledge based
approaches. In the same time inhibitors of the novel classless and novel
mechanisms of action are the top interest of pharmaceutical companies.
Thus Quantum docking software is a resolution of a long standing problem
in computer aided drug design-performing molecular modeling and
calculations with the level of accuracy comparable with in-vitro test.
Inhibition constant value prediction module being a part of Quantum
docking software is available on for free
calculations. The demo version of Quantum docking can be downloaded at
              About company: Quantum Pharmaceuticals is a technology
leader in Computer Aided Drug Design and Computational Chemistry areas.
Quantum Pharmaceuticals serves the life sciences industry and research
community by providing flexible molecular docking software, compound
profiling and selectivity testing services , virtual screening services
and other top-of-the-line computational chemistry and computer aided drug
design products and contract research services. The proprietary
molecular simulation and molecular dynamics technology includes the
latest achievements in the fields of chemistry, physics and mathematics.
It demonstrates outstanding speed and accuracy of affinity calculations
due to fast quantum calculations, which take into account full
flexibility of molecules, solvation effects, and entropy contribution.
This provides unprecedented possibilities for in-silico drug discovery
and gives insight into ligand-receptor, protein-protein and other
molecular interactions.        Contacts: www.q- Quantum Pharmaceuticals Tel. +7(495) 150 8332 Fax +7(495)
156 156 1 Usievicha St. 8-131, Moscow, Russia Maxim Kholin

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