Quantum Pharmaceuticals
Quantum Pharmaceuticals is a technology based drug discovery company. We develop a unique computational drug discovery platform (QUANTUM), provide drug discovery services, and pursue our own in-house drug discovery projects searching for novel compounds with anti-bacterial, anti-viral and anti-cancer efficacy.
Quantum@linkedin.com
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Categories
- absorbtion (3)
- active transport (2)
- ADME (4)
- albumin (1)
- antibiotics (1)
- antiviral (4)
- bioavailability (3)
- cancer (3)
- cardiotoxicity (1)
- collaboration (13)
- compound libraries (1)
- COPD (1)
- docking (12)
- drug design (4)
- drug discovery platform (1)
- druglikeness (4)
- false postive (3)
- flue (1)
- Generalized Born (15)
- GPCR (1)
- HERG (6)
- HIV (2)
- HIV-1 integrase (1)
- HSV (1)
- human neutrophil elastase (1)
- IC50 (18)
- inflammation (3)
- kinase (1)
- LD50 (2)
- logP (1)
- mechanism of action exploration (2)
- MRDD (3)
- new therapeutic uses (1)
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- solvation energy (18)
- ss DNA (1)
- talk (5)
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- tuberculosis (3)
- Uncategorized (4)
- video (3)
- water (19)
Recent comments
- Talk@MIPT (in Russian) on Video recorded from "Water as a ferroelectric…" presentation at MIPT, November 5th, 2008
- FFT acceleration demonstration for (surface)GB methods on Water polarization charges in Generalized Born models.
- FFT acceleration demonstration for (surface)GB methods on O(N) Surface Charges Generalized Born calculation demonstration
- FFT acceleration demonstration for (surface)GB methods on O(N) SCGB solvation models: first “blood”
- FFT acceleration demonstration for (surface)GB methods on How to use Born surface charges to calculate solvation energy?
Archive for January, 2008
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LD50 vs. MRDD: what’s death for a mice is good enough for a man
Posted on January 25, 2008 | View CommentsPrediction 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... -
q-hERG: QUANTUM’s innovative approach to hERG binding calculations is finally released
Posted on January 18, 2008 | View CommentsQUANTUM 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... -
HERG binding prediction quality: q-HERG model vs. experiments
Posted on January 11, 2008 | View CommentsQuantum 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... -
Drug likeness: what do bioavailability and toxicity properties tell us about druglikeness?
Posted on January 9, 2008 | View CommentsDruglikeness is a qualitative concept used in drug design for an estimate on how “druglike” a prospective compound is. Usually it is estimated from the molecular structure, often even before the substance is synthesized and tested. A good drug should show good availability, low toxicity...