3D-QSAR Service

3D-QSAR refers to the application of force field calculations, requiring the three-dimensional structure of a given set of small molecules (training set) with known activities. The training set needs to be superimposed (aligned) by experimental data (based on ligand-protein crystallography) or molecular superposition software. It uses calculated potentials, such as Lennard-Jones potentials rather than experimental constants, but related to the entire molecule, rather than individual substituents. It studies the spatial field (the shape of the molecule) and the electrostatic field related to each other through partial least squares regression (PLS).

Figure 1.3D-QSAR.

Overall solutions

• Data mining approach

Molecule mining approaches is a special case of structured data mining approaches. It applies a similarity matrix based prediction or an automatic fragmentation scheme into molecular substructures. There are also other approaches using maximum common subgraph searches or graph kernels.

• Matched molecular pair analysis

Typical QSAR models derived from nonlinear machine learning are seen as a "black box," which fails to guide medicinal chemists. There is a relatively new concept of matched molecular pair analysis or prediction driven MMPA that is coupled with QSAR model to identify activity cliffs.

Our services

For validation of QSAR models, usually various strategies are adopted:

• Internal validation or cross-validation (actually, while extracting data, cross validation is a measure of model robustness, the more a model is robust (higher q2) the less data extraction perturb the original model).
• External validation by splitting the available data set into training set for model development and prediction set for model predictivity check.
• Blind external validation by application of model on new external data.
• Data randomization or Y-scrambling for verifying the absence of chance correlation between the response and the modeling descriptors.

Our advantages

• CD ComputaBio has prepared several databases for pharmacophore screening and molecular docking.
• The user can specify the required database for us to prepare.
• CD ComputaBio can customize a service plan that meets your scientific research needs accordingly.

CD ComputaBio can offer you but not limited to:

• Structure-based Virtual Screening (SBVS) Service
• Reverse Virtual Screening
• 2D-QSAR Service

CD ComputaBio' 3D-QSAR service can significantly reduce the cost and labor of subsequent experiments. 3D-QSAR service is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more service prices or technical details, please feel free to contact us.