At CD ComputaBio, we have a proven track record of meeting our client's needs in protein modeling. One of our core competencies is our expertise in protein modeling services. Protein modeling is especially valuable for understanding the function of proteins, designing drugs, and studying the mechanisms of diseases.
Introduction to Protein Modeling
For many years, the quest to deduce a protein's three-dimensional structure from its amino acid sequence has captivated scientists from diverse fields. Protein modeling is split into three areas: ab initio, fold recognition, and homology modeling. Ab initio relies on physical laws, not database info, to predict protein structures. Fold recognition, or threading, deals with finding similar structures in the PDB that aren't easily identified. Homology modeling is most accurate when a PDB template closely matches the target protein sequence.
Fig 1. Three approaches of protein structure prediction. (Chen J, et al., 2020)
Protein Modeling in Drug Discovery
Protein modeling is extensively used in structure-based drug design. An important application is the analysis of the structural differences that are responsible for differences in the specificity of ligand binding among members of a protein family. Proteases are implicated in many diseases, and it is important for the design of therapeutic agents to understand the structural basis for their differences in activity and specificity. Homology models have also been used to propose novel catalytic mechanisms for hydrolysis of the peptide bond in homologs in which active site residues are not conserved.
Fig 2. Overview of computer-aided drug design. (Liu X, et al., 2024)
Our Services
CD ComputaBio offers a comprehensive suite of protein modeling services designed to meet our client's diverse needs. We are committed to using our state-of-the-art computational tools and professional expertise to help you advance your research and achieve your scientific goals.
By Protein Types
At CD ComputaBio, we not only provide protein modeling services, but also provide 3D structure predictions for peptides, antibodies, small molecules, carbohydrates and nucleotides. If you are interested in our services or have any questions, please feel free to contact us.
References:
- Chen J, Siu S W I. Machine learning approaches for quality assessment of protein structures[J]. Biomolecules, 2020, 10(4): 626.
- Liu X, Xue Z, Luo M, et al. Anesthetic drug discovery with computer-aided drug design and machine learning[J]. Anesthesiology and Perioperative Science, 2024, 2(1): 7.
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