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)
- oncology (4)
- openbabel (3)
- PDK1 (1)
- polar liquid (16)
- publications (10)
- q-Mol (1)
- QSAR (1)
- Quantum Software (10)
- RecA (1)
- scoring (1)
- selectivity (3)
- solvation energy (18)
- ss DNA (1)
- talk (5)
- toxicity (7)
- trombine (2)
- 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?
HERG Archive
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Does hERG binding correlate with LogP?
Posted on June 20, 2009 | View CommentsHere is a very good analysis from human ERG blockers article: The plot below (created usingVortex)shows pIC50 calculated from the literature IC50 data versus calculated logP determined usingalogPS, the colour coding shows the overall general tend of increasing hERG activity as logP increases, it also... -
q-hERG: QUANTUM’s innovative approach to hERG binding calculations is updated to v 2.0
Posted on October 10, 2008 | View CommentsQuantum 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... -
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... -
How good are biological data – II: Trombine, GSK, GPCR
Posted on December 18, 2007 | View CommentsMany bindign affinity prediction methods, such as scores and QSAR models, rely on availability of accurate information on binding constants. The figure on the left is a result of our sdf-file parser applied to trombine (blue) and GSK (yellow) binding data from BindingDB database. The...