Insights into Protein-Ligand Interactions: Modeling Target Molecules for Drug Discovery, Slides of Biology

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Target Structural Modeling

Obtaining structural information about individual target proteins or complexes of target proteins with other molecules (e.g., proteins, nucleic acids, and small molecules) can provide insight into the structure-function relationship of the target protein and the underlying mechanism of interaction, which is significant for drug discovery and development. However, it is relatively difficult and time-consuming to determine the three-dimensional (3D) structure of biological macromolecules through experimental approaches such as X-ray crystallography, cryo-electron microscopy, or NMR spectroscopy. As a structure-based drug discovery CRO, Creative Biostructure not only provides experimental techniques to determine the structure, but also utilizes high-performance computing tools to predict the structural model of the target molecule, collect information about dynamic properties, and predict binding patterns and affinity between target proteins and other interacting molecules.

Creative Biostructure can use genetic data or amino acid sequences provided by customers to build target models through computational simulation. Although the structure generated by protein modeling is low-resolution and subject to considerable uncertainty, it contains sufficient information about the spatial arrangement of crucial residues in the target protein and can be used to guide the design of experiments such as site-directed mutagenesis. This predictive structure is also of important reference value for structure-based drug discovery and drug design, especially for some cases where the 3D structure determination of the target encounters bottlenecks due to experimental technical difficulties.

Creative Biostructure has extensive expertise and rich experience in generating structural models of various types of proteins and complexes. We mainly adopt two strategies for building target models, namely homology modeling and ab initio modeling, and we can also customize and perform target modeling according to customer requirements. We ensure the reliability of the resulting model for downstream applications, such as virtual screening and structure-based drug design guidance, through rigorous parameter setting and iterative computational validation and simulation.