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QUANTUM SOFTWARE
DESCRIPTION
Quantum is a suite of drug discovery software designed to enhance
stages of drug discovery workflows, such as target identification,
drug hit identification, lead identification and lead optimization.
Quantum was developed with a new paradigm in molecular modeling –
applying quantum and molecular physics instead of statistical
scoring-function-like and QSAR-like methods.
Key
Quantum Benefits:
- Outstanding precision of
molecular modeling and calculations
- Runs on Linux/Windows
- Multiprocessors’ version
- Flexible licensing options
Program screenshot
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QUANTUM PHARMACEUTICALS
Quantum Pharmaceuticals is a drug design and
preclinical contract research organization (CRO). We offer
hit
identification services, hit-to-lead programs, lead optimization
services, as well as antibody optimization and humanization services.
Our clients are biotech companies and scientific organizations around
the world.
We focus on employing our breakthrough
computational technologies and
providing drug discovery services. We use our partner companies to
produce chemical synthesis, in-vitro and vivo tests, and other
non-computational activities.
Quantum Pharmaceuticals develops industry
leading computational drug design technologies based on applying
quantum, molecular and statistical physics in molecular modeling. Their
applying in drug design is proved to be reliable, and provides
substantial time and cost savings.
Our company also commercializes our proprietary
developed
drug discovery software.
We have already sold our products to hundreds clients, from small
research organizations to major pharmaceutical companies.
Collaborations and partnerships with research
organizations and biotech companies are
an essential part of the way we conduct our business. We seek
organizations engaging in breakthrough work to create new medicines,
where our innovative technologies can be applied. We approach our
collaborations with creativity and flexibility.
Check out the latest software modules and
request FREE DEMO versions of:
Figure 1 Docking example: binding affinities for 220 protein ligand
complexes, calculation vs. experiment
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Quantum consists
of the following modules:
The IC50 of a protein-ligand complex:
Calculates the free binding energy and thus predicts the IC50 of a given
protein-ligand complex.
Application Area: binding affinity prediction
and hit/lead optimization. |
The IC50 for a protein-protein complex:
Calculates the free binding energy and predicts the IC50 of any
protein-protein complex with known coordinates.
Application Area: binding affinity prediction for a
protein-protein complex |
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Ligand docking:
This procedure finds the position of a small molecule in the active site
of a given protein with the minimum value of the free binding energy and
predicts the IC50 of the ligand.
Application Area: binding affinity prediction, ligand position (in
the active site) prediction and hit/lead optimization. |
Protein-ligand complex library:
Provides information on the IC50 for about 300 protein-ligand complexes
(publicly available in the PDB) and provides their 3D structures, which
are ready-to-use to calculate the IC50 by using Quantum.
Application Area: a test set for Quantum
For more information please follow this
link. |
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Library screening:
Screens in-silico a library of small-molecules. Finds their positions in
the active site with the minimum value of the free binding energy and
predicts the IC50 values of these molecules.
Application Area: hit/lead identification and hit/lead
optimization |
Small-molecule library:
Provides a link on a web page to the Quantum Pharmaceuticals corporate
web site, where you can download the libraries of compounds to perform a
screening.
You can download several libraries:
- a natural compounds library consisting of about 40,000 compounds;
- a synthetic compounds library consisting of about 350,000
compounds;
- a diversified synthetic compounds library consisting of about
30,000 compounds.
All structures are ready-to-use for the Library screening module –
these molecules were processed by 1) adding hydrogen atoms to the
complex, 2) setting the protonation state, 3) setting the charge and 3)
optimizing the geometry.
Application Area: hit identification |
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Large-scale protein movements:
This procedure provides normal mode analysis of proteins and builds
their large-scale amplitude movements. It is useful for fast evaluations
of the degree of flexibility of proteins and modeling their
conformational changes.
Application Area: macromolecular modeling, target identification
and crystallography. |
Lead Selectivity test (ProteinSpectrumScreen):
Detects potential moderate-to-serious adverse activity, additional
unexpected activity and broad relative selectivity for a library of
compounds by screening them against several hundred ADME/TOX-associated
proteins.
Application Area: lead optimization – ADME/TOX prediction to
prioritize the development of drug candidates. |
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Mutagenesis:
Provides an interface for changing the protein sequence at specific
sites through alterations to its amino acids and predicts changes in the
bioactivity after mutations.
Application Area: mutagenesis research, macromolecular modeling
and target identification. |
Rational drug design:
This tool is aimed at designing a ligand – a potential drug candidate –
which will interact specifically with a selected molecular target
important in disease progression.
Application Area: hit identification. |
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Model build:
For a given molecule/atoms, this procedure adds hydrogen atoms, sets the
protonation state, sets the charges and does geometrical optimization.
Application Area: broad application, e.g., computational chemistry. |
Visualization tools:
A molecular visualization program for displaying, animating,
constructing and analyzing large bio-molecular systems using 3-D
graphics.
Application Area: computational chemistry and modeling. |
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Superimpose:
This procedure provides the best fit for two molecules.
Application Area: computational chemistry. |
Solubility:
Calculates the solvation energy and solubility for a molecule or a
library of molecules in a number of solvents (water and DMSO).
Application Area: broad application, e.g., preparation for
in-vitro experiments. |
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