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)
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- 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?
docking Archive
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Application of a novel in silico high throughput screen to identify selective inhibitors for protein–protein interactions
Posted on August 5, 2010 | View CommentsIncreasing numbers of target protein structures available for computational studies makes the structure-based screening paradigm more attractive for initial hit indentification. We have developed a novel in silico screening methodology incorporating Molecular Mechanics (MM)/implicit solvent methods to evaluate binding free energies and applied this technology... -
Making a good water model: Molecules do conformationally change when cross from a gas to water solution
Posted on October 8, 2008 | View CommentsSolvation 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... -
Docking validation study: PDK1-kinase (oncology)
Posted on June 7, 2008 | View CommentsFollowing the classic thrombine study, we catch up with a more important target: PDK1 kinase. Pyruvate dehydrogenase kinase, isozyme 1, also known as PDK1, is a human gene.It codes for an isozyme of pyruvate dehydrogenase kinase (PDK).Pyruvate dehydrogenase (PDH) is a part of a mitochondrial... -
Docking validation study: classic example, thrombine
Posted on June 5, 2008 | View CommentsThe Figure on the left represents a docking study of more than 200 molecules with known activity on thrombin. The protein is a well known target …. We have extracted the binding data from the BindingDB database and docked all the molecules onto a single... -
Protein Flexibility and False Positives detection.
Posted on May 26, 2008 | View CommentsStandard hit identification procedure with QUANTUM software implies screening of a large compound library against a given protein target. An example of such procedure for a small set of compounds with known activities is discussed in another blog entry. Let us show first that a...