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Molecular modelling encompasses all theoretical methods and computational techniques used to model or mimic the behaviour of molecules. The techniques are used in the fields of computational chemistry, computational biology and materials science for studying molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system. The common feature of molecular modelling techniques is the atomistic level description of the molecular systems; the lowest level of information is individual atoms. This is in contrast to quantum chemistry where electrons are considered explicitly. The benefit of molecular modelling is that it reduces the complexity of the system, allowing many more particles to be considered during simulations.
Drug design, also sometimes referred to as rational drug design or structure-based drug design, is the inventive process of finding new medications based on the knowledge of the biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a bio molecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves design of small molecules that are complementary in shape and charge to the bio molecular target to which they interact and therefore will bind to it. Drug design frequently but not necessarily relies on computer modelling techniques. This type of modelling is often referred to as computer-aided drug design.
Service offerings
We model protein structures from amino acid sequences. Our extensive experience with a wide range of structures allows us to select/recommend the protocols needed to model the structure and its analysis. Sequence availability is not always ideal; the sequence may be in limited length or may have been collected in sub-optimal conditions. We have successfully modeled many sequences like these, optimizing protocols depending on the situation. Following analysis, we determine affinity and standardization of the model on different platforms.
Our past experiences
We have successfully modeled many sequences like these, optimizing protocols depending on the situation. Following analysis, we determine affinity and standardization of the model on different platforms.
- Designing of new DRUGS against several diseases
- Molecular Docking Studies by using computational biology
- Comparative Modeling
- ADME prediction and pKa prediction.
- Expertise inMolecular Modeling
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