Quantum Pharmaceuticals announces a drug discovery collaboration with Tibotec Pharmaceuticals (subsidiary of Johnson & Johnson).
Under the terms of the agreement Quantum Pharmaceuticals will provide Tibotec Pharmaceuticals with the family of anti-viral drug hits. The drug hits were discovered by Quantum Pharmaceuticals using its proprietary discovery technology. Tibotec Pharmaceuticals is to further evaluate and develop transferred molecules. Financial terms of the collaboration were not disclosed.
About Tibotec Pharmaceuticals BVBA
Tibotec BVBA is a global pharmaceutical and research development company. The Company's main research and development facilities are in Mechelen, Belgium with offices in Yardley, Pa. and Cork, Ireland. Tibotec is dedicated to the discovery and development of innovative HIV/AIDS and hepatitis C drugs, and anti-infectives for diseases of high unmet medical need.
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.
Saturday, May 24, 2008
Wednesday, May 21, 2008
Computer aided drug design video from Quantum Pharma
Molecular modelling software of Quantum Pharmaceuticals is used to dock small molecule to active site of target protein. The molecular docking on flexible protein is explored. The Quantum docking software is available for free use at LeadFinding.com, the online hit-to-lead optimization service to filter and profile chemical compounds in chemical database of ChemDiv - organic chemistry supplier.
Wednesday, April 9, 2008
Model of Intestinal Passive Absorption
Drug penetration from intestinum into blood can be divided into two processes: the drug diffusion to apical membrane of enterocytes and the drug diffusion through the membrane. Let C0, C1 are drug concentrations in the intestinal lumen and in close to intestinal wall, correspondingly; hd and hm – are thickness of the diffusion layer adjacent to the intestinal wall and the enterocyte’s membrane;
Dw and DL are diffusion coefficients of the drug in the intestinal lumen (can be approximately described by the diffusion coefficient in water), and in the drug membrane. D – distribution coefficient of the drug.
The drug diffusion to apical membrane of enterocytes and through it is described by Fick’s law:
dJ1/dt = -Dw gradC = -Dw (C1-C0)/hd
dJ2/dt = -DL gradC = -DL C1D/hm.
(here we supposed the the blood flow is high that the drug concentration in the blood is zero)
In the steady-state
dJ1/dt = dJ2/dt = dJ/dt,
and
C1 = (Dw/hD)/ (DLD/hm + Dw/hd) * C0
Therefore apparent permeability of the drug is:
Papp = [dJ/dt] / ΔC = [dJ/dt] / C0 = (Dw/hd)/(1 + Dwhm/(hdDLD)) (*)
The Figure represents experimental LogPapp plotted against LogD for drugs that are reported not to be subjected to active transport, active efflux, and paracellular diffusion (blue points); and model predictions (solid line). RMSD = 0.34 log units.Tuesday, March 25, 2008
Quantum Pharmaceuticals and Otechestvennye Lekarstva OJSC entered drug discovery collaboration.
(Moscow, 25 March 2008) Quantum Pharmaceuticals entered a collaboration with Otechestvennye Lekarstva OJSC. Under the terms of collaborative agreement Quantum Pharmaceuticals will apply its proprietary technology to explore the mechanism of action and new therapeutic uses of several compounds of Otechestvennye Lekarstva OJSC. Quantum Pharmaceutical will utilize its proprietary protein panel representative for human proteome. The financial terms of the agreement 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 Otechestvennye Lekarstva OJSC
Otechestvennye Lekarstva OJSC is one of the largest Russian pharmaceutical companies with recent turnover of US$150 million. The company has 5,000 employees and markets over 200 products in Russia and in 20 other countries. Otechestvennye Lekarstva OJSC was selected as the best pharmaceutical company in Russia in 2005 and 2006 by the Russian government.
Thursday, January 24, 2008
LD50 vs. MRDD: what's death for a mice is good enough for a man
Prediction of toxic properties of small drug like molecules is a big challenge both from theoretical and practical points of view. Quantitatively people use different measures of toxicity such as Maximum Recommended Daily Dose (MRDD) or Lethal Dose (LD50).Accurate prediction of such endpoints is only possible if both quantities are "physical" characteristics of a compound, rather than signatures of ever changing views of regulating agencies.
The plot on the left represents the "correlation" between experimental values of MRDD (according to FDA) and LD50 (rat) taken from different sources. As you can see, both quantities have a reasonable degree of correlation for low or intermediate toxicity levels. As soon as toxic compounds are considered, the correlation is lost and apparently no good prediction starting from physical properties of a molecule can be done.
For a moderately toxic molecule we can derive an approximate relation:
-LogMRDD = -LogLD50+2.
In "a human language": the lethal and the maximum recommended dose are roughly two orders of magnitude different; a concentration killing a mice is in fact the maximum recommended for a human being.
Friday, January 18, 2008
q-hERG: QUANTUM's innovative approach to hERG binding calculations is finally released
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. q-hEARG features:
- Output is pIC50 values (-logIC50) for the molecules. The accuracy of prediction is 1.1 pIC50 units;
- No training sets or QSAR methods applied;
- hERG inhibition prediction is made by docking of compound on Quantum Pharmaceuticals’ Proprietary Flexible 3D structure of hERG;
- Docking is based on quantum and molecular physics (see Quantum Science Core for an overview);
- Average correlation has RMSD=1.18 pIC50 unit, and correlation coefficient = 0.82;
- Easy to use user interface, no special hardware requirements, both Linux/Windows supported;
- You can also request services based on QUANTUM hERG Screening Assays.
Obtaining Q-Albumin software:
Please review your licensing options, add Q-Albumin: QUANTUM Albumin Binding Prediction Software to your shopping card and checkout to get the download links.
And continue to CHECK OUT |
Friday, January 11, 2008
HERG binding prediction quality: q-HERG model vs. experiments
Quantum Pharmaceuticals has recently completed development of its in-house HERG-protein binding model. Since there is no 3D structure of HERG-protein available, the calculations envolved a number of fits and model assumptions.To see whether our data is notoverfitted, we compared the errors inour calculations with experimentaluncertanty of binding affinities for the same set of molecules. The graph on the left shows two sets of points: q-HERG model vs. experiment (red squares) and pIC50 values for the same molecules taken from different sources (green triangles, see our How good are biological experiments? HERG binding data analysis post for more details).
The two distributions are roughly of the same width, which, in a way, provides a sanity check for our HERG model.
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