Released on = November 16, 2006, 5:04 am

Press Release Author = Maxim Kholin

Industry = Industrial

Press Release Summary = Docking software, now with inhibition constant calculator.
On-line testing is launched.

Press Release Body = 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 http://q-lead.com/cnt/quantum for free calculations.
The demo version of Quantum docking can be downloaded at
http://www.q-pharm.com/home/contents/drug_d/protein-ligand-docking-software


Web Site = http://www.q-pharm.com

Contact Details = Quantum Pharmaceuticals
Tel. +7(495) 150 8332
Fax +7(495) 156 156 1
Usievicha St. 8-131, Moscow, Russia
Maxim Kholin
Maxim.kholin-at+-q-pharm.com