List of Products and Services

Small Molecules. Hit Identification. Services.

We apply our proprietary computational technology QUANTUM to perform in silico screening of large chemical libraries (~1M compounds) against a given protein target. QUANTUM shows outstanding accuracy in predicting binding affinities of protein inhibitors. The hit rate of the screening produced by QUANTUM varies from 10% to 50% depending on the complexity of the target. Our company has a splendid record in finding strong inhibitors against many targets including Integrase HIV-1, neutrophil elastase, some kinases, etc. (read more)

Small Molecules. Hit-to-lead Programs. Services (free of charge on-line services).

You have a drug hit and look for an expertise to start a hit follow-up program. What we offer is a hit-to-lead on-line service to help you find drug leads from our 1M compounds readily available in stock. The service provides you with unparalleled on-line computational tools for hit’s analogs search and biological activity (IC50) prediction. All the selected molecules can be purchased and delivered in one week time (read more).

Small Molecules. Physicochemical Properties Prediction. Software.

q-Mol software application calculates about 20 physicochemical parameters for a small molecule on the base of its structure. These parameters are solubility in H2O, DMSO and intestinal liquid, LogP, LogD in different pH, pKa, etc. These parameters can be used in further ADME modeling, e.g. in physiology based pharmacokinetic models (read more). Special training is not required.

Small Molecules. ADME Prediction. Software&Services.

q-ADME software application calculates the half-life and oral bioavailability for a molecule on the base its structure. This software is built on our proprietary developed model, which has no analogs world wide. Our scientists succeed in identifying the full range of proteins, which are responsible for ADME of small-molecules. A molecular ADME profile is determined by affinity assays of the molecule to the mentioned proteins. We have a very good correlation between experimental data and calculated ones. The program has a user-friendly interface, and is easy to use. It is not a QSAR-based program (read more).

Small Molecules. Toxicity Prediction. Software&Services.

q-TOX software application employs a robust model for assessing various toxicity endpoints and side effects interpreting interactions between the molecule and most important human proteins. While there are numerous knowledge-based and QSAR-based predictive services commercially available, none offers the depth, scope comparing to q-TOX. Toxicity end-points which can be predicted: human- MRDD ( maximum recommended daily dose), mouse-LD50 (oral, intravenous, subcutaneous), rat-LD50 (oral, intravenous, subcutaneous, intraperitoneal), human- TD50, etc. q-TOX also predicts about 30 different side effects (read more).

Small Molecules. Selectivity and Mechanism of Action. Services.

Our scientists created original representative sets of human proteins (~500 proteins), covering the most important proteins of the human proteome as well as important proteins of some viruses, bacteria and fungal. Using our screening technology and the mentioned sets of proteins Quantum Pharmaceuticals identifies target-proteins for a given compound and, thus, explores mechanism of action of the compound. Inability to proof mechanism of action is an obstacle for drug approval in many countries. We also perform screening against a kinases panel (read more).

Antibodies. Optimization and humanization. Services

Quantum Pharmaceuticals provides antibody optimization and humanization services by using unique and innovative computational approach. These services allow you to enhance your antibody research programs by 1)Minimizing antibody immunogenicity with QUANTUM antibody humanization platform, and 2)Increasing antibody affinity/potency with QUANTUM antibody optimization platform (read more).

Protein Modeling. Discovery. Services.

If the 3D protein structure is not available, for instance, it can not be obtained by X-ray diffraction, then our specialists can create a force-field homology model for your protein. This model can be used for docking as though you have the 3D protein structure in hand. Force-field homology model is a force field model of the protein active site; it consists of electrostatic, van der Waals, and solvent potentials. This model is used for free binding energy calculations in the docking procedure (read more).

Protein Modeling. hERG binding. Software&Services.

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.No training sets or QSAR methods applied. Easy to use, no special hardware requirements, both Linux/Windows supported (read more).

Protein Modeling. Albumin binding. Software&Services.

There are several plasma proteins that bind low molecular weight compounds. The most abundant is serum albumin (60%) that transports fatty acids, thioredoxine and other particularly fat soluble hormons, and a vast number of drugs. Quantum Pharmaceuticals offers software and service for prediction of plasma protein binding properties of drug candidates. Plasma protein binding properties of a drug candidate are estimated by calculation of their affinity for human serum albumin drug-binding site 1 (warfarin binding site) and site 2 (diazepm binding site) (read more).

Customized molecular modeling projects. Services.

We can implement our molecular modeling technology and expertise in many other fields of research. Please feel free to discuss with us your molecular modeling needs (read more).
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