3D-QSAR Service

Quantitative Structure-Activity Relationship (QSAR) has been instrumental in the drug discovery process, providing pivotal insight into the relationship between the biological activity of a compound and its chemical structure. Our algorithm takes it a step further. The 3D-QSAR hones the predictive accuracy of the drug's biological activity based on its three-dimensional properties. CD ComputaBio stands at the forefront of this transformative field, specializing in 3D-QSAR (Quantitative Structure-Activity Relationship) services. Our commitment to cutting-edge technology and scientific rigor ensures that our clients receive top-tier solutions tailored to their specific needs.

Our Service


3D-QSAR Modeling

Leveraging sophisticated computational techniques, we develop predictive models to elucidate the relationship between molecular structures and biological activities.


Virtual Screening

Our virtual screening services expedite the identification of potential drug candidates by analyzing large chemical libraries against target proteins.


Ligand-Receptor Docking

We perform docking studies to explore the binding interactions between ligands and target receptors, facilitating the design of novel therapeutic agents.


ADMET Prediction

Through advanced ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) prediction models, we evaluate the pharmacokinetic properties and safety profiles of compounds.


Customized Solutions

We tailor our services to meet the unique requirements of each project, ensuring personalized support and guidance throughout the collaboration.

Algorithms in 3D-QSAR

Binding Affinity Prediction

Binding Affinity Prediction

Accurate prediction of binding affinities between ligands and target proteins is crucial for designing potent drug candidates. At CD ComputaBio, we have developed a robust algorithm that leverages molecular modeling techniques to predict binding affinities with high precision.

Fragment-Based Design

Fragment-Based Design

Fragment-based drug design is a powerful strategy for identifying small molecule fragments that bind to target proteins, serving as building blocks for drug development. Our approach involves fragment-based design coupled with advanced computational algorithms to systematically generate drug candidates.

Virtual Hit Expansion

Virtual Hit Expansion

Virtual screening plays a vital role in expanding the chemical diversity of hit compounds and identifying promising candidates for further development. Through our service, we employ sophisticated algorithms that analyze vast chemical libraries and prioritize compounds with the highest potential for drug discovery.

Sample Requirements

To initiate a project with CD ComputaBio, clients are encouraged to provide the following:

  • Molecular structures of interest (in commonly used formats such as SDF, MOL2, or PDB)
  • Target biological activity data
  • Specific project objectives and constraints

Result Analysis of Our Service

3D QSAR Analysis

3D QSAR Analysis

Binding Mode Analysis

Binding Mode Analysis

PCA Analysis

PCA Analysis

Results Delivery

Upon completion of the analysis, clients receive:

  • Detailed reports summarizing the findings and insights derived from the 3D-QSAR modeling
  • Visualization of molecular interactions and binding modes
  • Recommendations for further optimization and exploration

Our Advantages

Expertise and Innovation

Our team of computational chemists, bioinformaticians, and pharmacologists brings together a wealth of expertise in molecular modeling, machine learning, and drug discovery. We are dedicated to pushing the boundaries of innovation and continuously enhancing our algorithms to meet the evolving needs of the pharmaceutical industry.

Customized Solutions

At CD ComputaBio, we understand that every drug discovery project is unique, requiring tailored solutions to address specific challenges. We work closely with our clients to develop customized strategies that align with their goals, timelines, and budget constraints, ensuring maximum efficiency and success in the drug development.

Rapid Turnaround

Time is of the essence in drug discovery, and we prioritize efficiency in delivering results to our clients. With our streamlined workflows, advanced computing infrastructure, and optimized algorithms, we offer rapid turnaround times without compromising on the quality or accuracy of our services.

At CD ComputaBio, innovation and precision are at the heart of our ethos. We value every business relationship and work tirelessly to provide the best service and solutions to our customers. Trust our innovative methods powered by our expert team dedicated to delivering high-quality results catered to your needs. Experience today the exceptional benefits of our 3D-QSAR service excellence at CD ComputaBio.

* For Research Use Only.