Structure-Based Virtual Screening Service

Welcome to CD ComputaBio, your premier destination for cutting-edge solutions in structure-based virtual screening. With our innovative approach and advanced technology, we bring you tailored services to expedite your drug discovery and development processes. Our expertise in computational biology and state-of-the-art tools ensure that you get the most accurate and efficient virtual screening outcomes for your research needs.

Overview of Structure-Based Virtual Screening

Structure-based virtual screening is a powerful computational technique used in drug discovery to identify potential drug candidates by simulating the interaction between small molecules and target proteins. By analyzing the three-dimensional structures of target proteins and predicting how different molecules may bind to them, virtual screening accelerates the process of identifying lead compounds for further experimental testing.

Our Services

Structure refinement

Protein and Candidate Interaction Prediction

Our molecular simulation and dynamic research use a wide range of molecular dynamics software with efficient and comprehensive molecular dynamics codes to analyze protein allosteric regulation, docking, structure refinement, and interaction with ligand.

Organizing ligand libraries for virtual screening

Ligand Preparation

Preprocessing and organizing ligand libraries for virtual screening.
Standardizing ligand structures and conformations to ensure accurate virtual screening outcomes.

Predicting and refining the three-dimensional structures of target proteins

Protein Structure Modeling

Predicting and refining the three-dimensional structures of target proteins using homology modeling or ab initio methods.
Ensuring the quality and reliability of protein structures for virtual screening studies.

Conducting docking simulations

Virtual Screening

Conducting docking simulations to forecast the binding affinity and orientation of small molecules within the target binding site.
Filtering and prioritizing potential lead compounds based on binding scores and interaction profiles.

Our Capabilities

At CD ComputaBio, we have developed profound expertise across a range of therapeutic areas, including discovery informatics, computational chemistry and molecular modeling, medicinal chemistry, structural biology, and both in vivo and in vitro pharmacology, as well as translational science. During the drug discovery process, our team is dedicated to early lead generation across various target classes. We employ a broad array of techniques, such as molecular screening, molecular modeling, medicinal chemistry, structural biology, and computational chemistry, to identify novel starting points and meticulously navigate through the preclinical discovery phase.

Project Snapshot

Ligand-based virtual screening

Our Advantages

Customized Solutions
- We tailor our virtual screening strategies to meet the specific needs and objectives of each client.
- Our flexible approach allows for personalized services that align with project timelines and budget constraints.
Comprehensive Support
- Our team provides ongoing support and consultation throughout the virtual screening process, from target selection to hit identification.
- Responsive client communication and dedicated project management to address any queries or concerns promptly.

Discover the potential of structure-based virtual screening with CD ComputaBio's comprehensive services. Whether you are exploring new drug targets, optimizing lead compounds, or validating hits for further development, our expertise and technology empower you to make informed decisions and accelerate your research endeavors. If you are interested in our services or have any questions, please feel free to contact us.

Services

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