Expertise-Driven Support for Every Stage from In Silico to In Vivo

Integrated R&D Solutions CD ComputaBio combines the power of computational modeling with biological validation. We provide seamless, end-to-end support for your pharmaceutical, NHP, or diagnostic innovations—from initial concept to pre-clinical testing.

# Molecular Docking # Molecular Dynamics # Drug Design # Virtual Screening # Bioinformatics # Protein Engineering # Antibody Discovery # PROTAC # ADC Design # QSAR # Molecular Docking # Molecular Dynamics # Drug Design # Virtual Screening # Bioinformatics # Protein Engineering # Antibody Discovery # PROTAC # ADC Design # QSAR # Molecular Docking # Molecular Dynamics # Drug Design # Virtual Screening # Bioinformatics # Protein Engineering # Antibody Discovery # PROTAC # ADC Design # QSAR

Dedicated to Computational Biology

CD ComputaBio is a reliable partner for pharmaceutical companies and research institutions worldwide. We leverage the latest High-Performance Computing (HPC) and Artificial Intelligence (AI) to provide comprehensive computational biology services.

Expert Team: Scientists with extensive experience in pharmaceutical R&D and academic research.
Advanced Platform: State-of-the-art hardware and a comprehensive suite of commercial and open-source software.
Custom Solutions: Tailored strategies designed to meet the specific needs of your project.

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APPLICATION FIELDS

Application Scenarios

We leverage high-performance computing and AI to empower researchers across a wide spectrum of drug discovery and molecular engineering disciplines.

Drug Discovery

Accelerate lead generation through AI-driven virtual screening of billions of compounds and precision molecular docking.

Lead Optimization

Enhance binding affinity and ADMET properties using multi-parameter structural refinement and bioactivity predictions.

mRNA Therapeutics

Optimize mRNA sequence stability and design lipid nanoparticle (LNP) delivery systems through structural modeling.

Multi-omics Analysis

Integrate genomic, proteomic, and metabolomic data to uncover complex biological mechanisms and disease biomarkers.

Enzyme Engineering

Redesign catalysts with enhanced activity and thermal stability for pharmaceutical and industrial applications.

Chemical Reaction & Materials

Predict reaction kinetics and functional material properties through advanced quantum mechanics and molecular simulations.

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What We Do

Our Core Services

Comprehensive computational solutions covering the entire drug discovery pipeline, from target identification to lead optimization.

Molecular Modeling

We investigate the structure, dynamics, and thermodynamics of complex biological systems using state-of-the-art simulations.

Protein Modeling & Refinement
Antibody Structure Modeling
Small Molecule Modeling

Drug Design

Our platform integrates structure-based and ligand-based strategies to accelerate the discovery of novel therapeutic agents.

De Novo Drug Design
Fragment-Based Drug Design
Lead Optimization

Virtual Screening

Rapidly screen millions of compounds identifying high-potential hits using advanced scoring algorithms.

Structure-Based (SBVS)
Ligand-Based (LBVS)
Compound Library Design

Drug Development

End-to-end computational support including ADMET prediction, toxicity assessment, and drug repurposing.

Target Identification
Drug Repositioning
In Silico ADMET

Computational Chemistry

Applying advanced quantum mechanics to solve complex reaction kinetics and spectroscopic properties.

Quantum Calculations
Spectrum Prediction
Chemical Properties

Molecular Docking

Accurately predict preferred orientation and binding affinity of small molecules or proteins to targets.

Protein-Small Molecule
Protein-Protein Docking
Antibody-Antigen Docking

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R&D INSIGHTS

Success Case Studies

Explore how our computational platform solves real-world drug discovery and molecular engineering challenges.

Drug Discovery

Accelerating Drug Discovery: In Silico Identification and Stability Validation of GSK3β Inhibitors

This study demonstrates a high-efficiency workflow combining virtual screening and MD simulations to identify novel GSK3β inhibitors with superior binding stability. These findings provide a powerful computational framework for the rational design of potent GSK3β antagonists, offering promising therapeutic leads for the treatment of Alzheimer's disease and type 2 diabetes.

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Nanotechnology

In Silico Study on the Interaction Mechanism of Single-Walled Carbon Nanotubes (SWCNTs) with Biomolecules

We utilized 100ns MD simulations, MM/GBSA calculations, and Residue Interaction Network (RIN) analysis to reveal how SWCNTs embed into specific protein subdomains through strong hydrophobic interactions, significantly perturbing structural stability.

Case details coming soon →

Leverage Our Technology

Spotlights

Antibody Drug Design

Advanced computational engineering to improve antibody affinity, stability, and therapeutic specificity.

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Network Pharmacology Analysis

Deciphering complex drug-target-disease networks to uncover multi-target mechanisms and synergistic effects.

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Peptide Design

Rational design and optimization of therapeutic peptides with enhanced metabolic stability and binding potency.

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ADMET Prediction

In silico assessment of Absorption, Distribution, Metabolism, Excretion, and Toxicity to de-risk drug development.

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DFT Calculations

Applying Density Functional Theory to explore chemical bonding, electronic structures, and material properties.

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Protein Interaction Prediction

Characterizing protein-protein and protein-ligand interfaces to understand fundamental biological pathways.

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Protein Structure Prediction

High-precision modeling of 3D protein structures using homology modeling and advanced folding algorithms.

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Speak to an Expert

Why Choose CD ComputaBio?

Bridging the gap between computation and clinical success with precision, efficiency, and scientific excellence.

Interdisciplinary Expertise

Our team integrates Ph.D. scientists across chemistry, biology, and computer science. We don't just run software; we provide biological insights and interpret data to drive your drug discovery forward.

High-Performance Infrastructure

Backed by extensive GPU/CPU clusters and industry-standard algorithms, we accelerate complex simulations and handle massive datasets to meet the most demanding R&D timelines.

Data Security & Confidentiality

We adhere to strict IP protection protocols and encrypted data transfer standards. Your proprietary information and research data are handled with the highest level of confidentiality.

Scalable & Cost-Effective

From academic studies to industrial pipelines, we offer flexible service models designed to maximize your budget, providing premium computational solutions at competitive rates.

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Supported Research Areas

We provide computational solutions for a wide range of therapeutic areas and biological fields.

Oncology Immunology Neurology Infectious Diseases Cardiovascular Diseases Metabolic Disorders Rare Diseases Epigenetics Autoimmune Diseases Respiratory Diseases Gastroenterology Hematology Ophthalmology Dermatology Inflammation Fibrosis Gene Therapy RNA Therapeutics Regenerative Medicine Aging & Longevity Pain Management Vaccine Development Synthetic Biology Stem Cell Research Microbiology Nanomedicine Systems Biology Biophysics Materials Science Chemistry

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Voices of Our Clients

Trusted by leading pharmaceutical companies and research institutions worldwide.

"CD ComputaBio's molecular docking services provided us with critical insights that accelerated our drug discovery timeline significantly. Their team's expertise in interpreting the data was invaluable."

Dr. Sarah Mitchell

Senior Scientist

"The accuracy of their molecular dynamics simulations is impressive. They delivered the results ahead of schedule, allowing us to proceed with our experimental validation much sooner than expected."

Prof. James Chen

Dept. of Chemistry

"Professional, reliable, and highly knowledgeable. I highly recommend CD ComputaBio for anyone needing high-quality computational biology services."

Emily Thorne

Project Lead

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