Techniques
QSAR
All models are wrong, but some are useful. Let’s make some useful models.
Docking
Docking is like a discotheque: it is all about posing and scoring – Roger Sayle
Homology Modelling
Build a Protein: From Amino Acid Sequence to 3D Structure
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QSAR / QSPR
Quantitative structure-activity relationship (QSAR) is a well-known in silico technique used to identify the relationship between response (biological activity) and structural features (descriptors) for a set of chemicals. QSAR has extensive applications in diverse research areas such as drug design, predictive toxicology, nanomaterials science, food science, etc.
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Homology Modeling
Protein with similar functions have similar secondary structures and possess sequence homology. Thus, for an amino acid sequence with no structural data, a model structure can be built using the structural data of a homologous protein. And this process of model building is termed as ‘Homology Modeling’.
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Molecular Docking
Molecular docking is a computational technique that aims to predict the favoured orientation of one molecule (ligand) to a second (macromolecular target) when they are bound to each other to form a stable complex. It is a well-established and widely used tool in drug design and discovery.
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Next-Generation Sequencing
Next-generation sequencing (NGS) data analysis focused on the identification of biomarkers and target candidates related to specific biological characteristics using computational and statistical analysis