Drug Design Service

Welcome to CD ComputaBio, a pioneering research and development company at the forefront of Computer-Aided Drug Design (CADD). Leveraging advanced algorithms, state-of-the-art technology, and a deep understanding of molecular interactions, we offer unparalleled drug design services tailored to meet the evolving needs of the pharmaceutical industry. Our commitment to innovation, precision, and excellence makes us your ideal partner in accelerating the drug discovery process and bringing life-changing therapies to market efficiently.CD ComputaBio embodies a team of dedicated scientists, computational biologists, and bioinformatics experts who are passionate about revolutionizing drug discovery through computational techniques.

Our Service

Structure-based Drug Design


Our experienced team utilizes X-ray crystallographic data to observe how potential therapeutic molecules interact with the target molecular.

Ligand-based Drug Design


We can predict molecular activity based on the chemical characteristics of the ligand, providing a comprehensive understanding of how structural changes impact the binding affinity.

Fragment-based Drug Design


By breaking down large, complex molecules into smaller fragments, we ascertain how each part interacts with a specific receptor.

De Novo Design


We offer the unique capability of building entirely new and novel drug molecules from scratch using molecular modeling and structural biology.

Algorithms in Drug Design Service

Flexible Molecular Modeling

Flexible Molecular Modeling

Our algorithm supports a wide range of molecular modeling techniques, including pharmacophore modeling, molecular dynamics simulations, and quantum mechanical calculations, offering versatility in exploring diverse aspects of drug design and optimization.

Structure-Based Optimization

Structure-Based Optimization

Leveraging detailed structural information of target proteins and ligands, our algorithm performs precise molecular docking simulations to explore binding interactions, predict binding energies, and guide the optimization of lead compounds for improved affinity and selectivity.

Machine Learning Integration

Machine Learning Integration

Our algorithm incorporates advanced machine learning techniques to analyze large datasets, extract meaningful patterns, and predict the properties and activities of compounds with high accuracy. By learning from diverse chemical and biological information, it enhances the speed and reliability of lead identification and optimization.

Software We Use

At CD ComputaBio, we harness a suite of state-of-the-art software tools to support our drug design endeavors. Our repertoire includes industry-standard platforms renowned for their reliability, efficiency, and versatility in handling complex computational tasks. Some of the prominent software we utilize include:

  • Schrodinger Suite: Empowering molecular modeling, cheminformatics, and virtual screening with a rich set of tools for drug discovery.
  • MOE (Molecular Operating Environment): Enabling comprehensive computational simulations, protein modeling, and QSAR studies for optimizing lead compounds.
  • AutoDock Vina: Facilitating molecular docking simulations for exploring protein-ligand interactions and predicting binding affinities accurately.

Sample Requirements

At CD ComputaBio, we understand the importance of personalized service in drug design. Each project is unique, demanding a customized approach to address specific objectives and challenges effectively. While our sample requirements may vary based on the nature of the project, some common elements include:

  • Target Protein Structure: Crystallographic or predicted protein structure.
  • Ligand Library: Compounds of interest or virtual compound libraries for screening.
  • Project Goals: Clarity on objectives, such as lead optimization, virtual screening, or pharmacophore modeling.
  • Experimental Data: Available biological assay results or relevant experimental data for validation.

Result Analysis of Our Service

Protein-Ligand Interaction Analysis

Protein-Ligand Interaction Analysis

PCA Analysis

PCA Analysis

Docking Analysis

Docking Analysis

Results Delivery

At CD ComputaBio, we prioritize timely delivery of results without compromising on quality or accuracy. Our streamlined workflow and efficient processes enable us to provide actionable insights and comprehensive reports promptly. Whether it's virtual screening results, molecular docking analyses, or predictive models for drug efficacy, our clients can expect:

  • Detailed Reports: Comprehensive documentation of methodologies, results, and implications.
  • Visual Representations: Intuitive data visualization tools for enhanced understanding.
  • Consultation:Expert interpretation of results and strategic guidance for next steps.

Our Advantages

Expertise and Innovation

With a team of seasoned experts in computational chemistry, bioinformatics, and drug discovery, CD ComputaBio combines domain knowledge with cutting-edge technologies to deliver innovative solutions that drive scientific excellence and technological advancement.

Customized Solutions

We understand that each drug discovery project is unique, requiring tailored approaches to meet specific goals and challenges. At CD ComputaBio, we collaborate closely with clients to design personalized virtual screening strategies that align with project objectives and resource constraints.

Speed and Efficiency

By leveraging high-performance computing resources and parallelized algorithms, we streamline the virtual screening process, enabling rapid screening of millions of compounds in a fraction of the time traditionally required for experimental screening approaches.

CD ComputaBio's drug design service amplifies the traditional drug discovery process through accurate predictions and simulations resulting in cost-effective, expedited processes leading to potentially successful drug candidates against various biological targets. Trust us to transform your ideas into efficacious and safe drugs using our state-of-the-art drug design services.

* For Research Use Only.