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?
openbabel Archive
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Does size matter?
Posted on April 23, 2010 | View CommentsThe goal of drug discovery is to find potent and selective inhibitors for particular targets. A good ligand thus should be small (for better bio-availability) and potent. The larger is the inhibitor, the more there are ways to interact with specific features of a certain... -
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... -
How good are biological experiments? HERG binding data analysis
Posted on December 7, 2007 | View CommentsA correlation between predicted and expermentally measured values of biological activity is a natural measure of a model quality. For instance, QUANTUM docking software calculates binding free energies, which are directly comparable with experimental values of -p(binding constant, Kd). Root mean squared error between the...