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In drug development, traditional compound screening methods are time-consuming, labor-intensive, and costly. Structure-based peptide virtual screening technology enables rapid screening of peptide sequences through the complementarity between ligands and target binding pockets. CD ComputaBio provides professional structure-based peptide virtual screening services, helping researchers accelerate progress, assisting pharmaceutical companies in reducing costs and increasing efficiency, and promoting peptide drug development.
Structure-based virtual screening (SBVS) is a computational method used in the early stages of drug development. It aims to search for novel bioactive molecules targeting specific drug targets from compound libraries. By utilizing the three-dimensional structure of biological targets obtained from X-ray crystallography, nuclear magnetic resonance (NMR), or computational modeling, peptides from peptide libraries are docked with the binding sites of the targets. Based on the predicted binding scores, a subset of these compounds is selected for further biological evaluation.
Fig. 1 Virtual screening technology for peptides as α-amylase and α-glucosidase inhibitors. (Tang X, et al., 2023)
Structure-based virtual screening has been applied to the search for inhibitors of protein-protein interactions, but primarily within small organic molecule libraries. Leveraging excellent computational technology and a professional team, CD ComputaBio provides structure-based peptide virtual screening services, breaking through technical bottlenecks and is expected to open up new paths for drug development.
Binding Affinity Scoring
We evaluate the binding affinity between each peptide and its target through technologies such as molecular docking and molecular dynamics simulations to help clients screen for peptides with high affinity.
Peptide Hit Screening
We comprehensively consider multiple factors, including the specific interactions between the peptide and the target, as well as the stability of the peptide within the target system, to identify and select potential candidate peptides.
01 Protein Target Preparation
Prioritizing obtaining experimentally determined high-resolution crystal structures from the PDB database; if the target lacks experimental structures, using tools like AlphaFold for prediction or homology modeling.
02 Binding Site Identification
Identifying active sites by mining literature and experimental data; when binding sites are unknown, performing blind docking using molecular docking tools to identify and validate potential drug binding sites.
03 Peptide Library Preparation
Selecting general peptide libraries or specialized peptide libraries for preprocessing and filtering, screening physicochemical properties according to Lipinski's Rule of Five, and using bioinformatics tools to eliminate toxic and allergenic peptides.
04 Molecular Docking
Using appropriate docking methods (such as high-precision docking for small, selected libraries and high-throughput docking for large-scale initial screenings) to predict the binding affinity between peptide molecules and protein targets.
05 Molecular Dynamics Simulation
Validating the binding stability and interactions of peptide-protein complexes through molecular dynamics simulations, utilizing key analytical metrics (such as RMSD/RMSF and binding free energy calculations) to support the optimization and screening of peptides.
Through our computational technology platform, CD ComputaBio provides structure-based peptide virtual screening solutions. We specialize in screening peptide candidates with high affinity, offering solid support for your subsequent research. Please feel free to contact us, and let our professional services assist you on your scientific research journey.
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CD ComputaBio offers computation-driven peptide design services to research institutions, pharmaceutical, and biotechnology companies.
