Tuesday, October 28, 2008

Quantum Pharmaceuticals enters collaboration with Children's Cancer Institute Australia



Moscow, October, 28 2008

Quantum Pharmaceuticals announce drug discovery collaboration with Children's Cancer Institute Australia's (CCIA). Under the terms of the agreement Quantum Pharmaceuticals gets access to CCIA in-house disease target data. Quantum Pharmaceuticals will contribute its technological breakthroughs and expertise in small molecule drug discovery to feed the portfolio of CCIA with new drug candidates. CCIA is to further develop the discovered inhibitors. The targets and financial terms were not disclosed.

About Quantum Pharmaceuticals

Quantum Pharmaceuticals is a drug discovery company based in Moscow, Russia specializing in small molecule screening and design through the use of its proprietary technology platform.

About CCIA

Children's Cancer Institute Australia's (CCIA) vision is to save the lives of all children with cancer and eliminate their suffering.Our mission is to be a leader in preventing cancer, to find new ways of curing cancer in children through world-class research, to ensure the best possible quality of life for these children and their families, to share the vision with others and to increase awareness, participation and funding.

Quantum Pharmaceuticals collaborates with University of Pittsburgh on HIV drug discovery.


Moscow, October, 20 2008

Quantum Pharmaceuticals and University of Pittsburgh announced a drug discovery collaboration in HIV sphere.
Under the terms of agreement Quantum Pharmaceuticals gets access to the target data from University of Pittsburgh. Quantum Pharmaceuticals will apply its industry leading computational technology to discover novel small molecule inhibitors for this target. The University is to provide biological expertise and further develop the discovered inhibitors. The financial terms of the deal were not disclosed.
About Quantum Pharmaceuticals
Quantum Pharmaceuticals is a drug discovery company based in Moscow, Russia specializing in small molecule screening and design through the use of its proprietary technology platform.
About University
of Pittsburgh
Founded in 1787 the University
of Pittsburgh has evolved into an internationally recognized center of learning and research. The University’s 12,000 employees, including 3,800 full-time faculty members, serve about 34,000 students through the programs of 15 undergraduate, graduate, and professional schools.

Friday, October 10, 2008

q-hERG: QUANTUM's innovative approach to hERG binding calculations is updated to v 2.0

Quantum Pharmaceuticals, the owner of this blog, is proud to release version 2.0 of its innovativ HERG protein binding prediction software.



QUANTUM hERG (q-hERG) screening assays is a unique and innovative computational approach, which allows you to predict from a molecule structures of compounds their inhibition constants (IC50) for hERG channels.

Wednesday, October 8, 2008

Making a good water model: Molecules do conformationally change when cross from a gas to water solution

Solvation energy calculation is absolutely crucial for a successful binding free energy (IC50) determination. Quantum Pharmaceuticals develops aqueous solvation models and tests them against available experimental data to validate the theoretical approaches.

The graph on the left represents two types of solvation energy calculations compared with experiments. The first series (small circles) are the energy differences on solvation for a set of molecules without conformational changes taken into account. The second set (large squares) is obtained after a single optimization run.

The correlation with the experiment clearly improves after conformational changes calculations. Apparently this does not only mean that the model is good, it also means that the molecules do change structure when inserted into water from the gas phase.