Protein Inhibitor Design

CD ComputaBio is a leading company specializing in computer-aided drug design (CADD) services for protein inhibitors. With our cutting-edge technology and expertise in molecular modeling, we aim to provide tailored solutions to accelerate the discovery and design of novel protein inhibitors.

Our Services

Protein Inhibitor Design

In the area of protein inhibitor design, we offer a comprehensive range of services to help our clients design protein inhibitors for a variety of therapeutic targets. Our services include

  • Target Identification: We work with our clients to identify and validate potential protein targets relevant to their specific disease or condition of interest.
  • Virtual Screening: Utilizing advanced algorithms and compound libraries, we perform virtual screening to identify potential lead compounds that bind to and inhibit the activity of target proteins.
  • Ligand-based design: By analyzing the binding sites of target proteins and considering their structure-activity relationships, we design novel compounds that interact well with the target proteins to improve their binding affinity and selectivity.
  • Structure-based design: Based on the 3D structure of the target protein, we use molecular docking and structure-based drug design techniques to develop potent inhibitors with optimal binding interactions.

QSAR and ADME/T Prediction: We use Quantitative Structure-Activity Relationship (QSAR) modeling and Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADME/T) prediction to evaluate the pharmacological properties of designed inhibitors to ensure their safety and efficacy in vivo.

Our Strengths

  • Antibody Inhibitors: We use computational techniques for antibody design, including antigen-antibody docking and antibody optimization, to develop novel antibody inhibitors.

Antibody Inhibition.Figure 2. Antibody Inhibition. ( Pérez de la Lastra J M, et al. 2021)

  • Peptide Inhibitors: We use computational methods to design and optimize peptides that selectively bind to target proteins to modulate their activity or inhibit their function.

Peptide Inhibitors.Figure 3. Peptide Inhibitors. ( Valiente P A, et al.2021)


Protein Inhibitor Design

Service Highlights

  • State-of-the-art technology: We utilize advanced computational tools and software for accurate and efficient protein inhibitor design.
  • Customized Solutions: We understand that every project is unique. Our team works closely with our clients to tailor our services to their specific requirements, ensuring optimal results.

Why Choose Us?

CD ComputaBio is committed to supporting your research efforts and helping you realize the potential of protein inhibitors to drive scientific breakthroughs. Contact us today to discuss your project needs or to schedule a consultation with our team of experts. Together we will drive innovation and make a significant impact in the field of protein inhibitor design.


  1. Valiente P A, Wen H, Nim S, et al. Computational Design of Potent D-Peptide Inhibitors of SARS-CoV-2. Journal of Medicinal Chemistry, 2021,14955–14967.
  2. Pérez de la Lastra J M, Baca-González V, González-Acosta S, et al. Antibodies targeting enzyme inhibition as potential tools for research and drug development. Biomolecular Concepts, 2021, 12(1): 215-232.
* For Research Use Only.