Fragment-based Drug Design

Background

Welcome to CD ComputaBio, your premier partner in Fragment-based Drug Design (FBDD) utilizing cutting-edge Computer Aided Drug Design (CADD) techniques. Our company is dedicated to revolutionizing drug discovery processes by offering tailored solutions to meet the specific needs of pharmaceutical, biotechnology, and academic research organizations. Through our expertise in computational biology and state-of-the-art algorithms, we aim to accelerate the identification and optimization of novel drug candidates. Explore our comprehensive services below to see how CD ComputaBio can support your drug discovery endeavors.

Our Service

• Fragment Library Screening

Leveraging advanced computational tools, we conduct comprehensive virtual screenings of fragment libraries to identify promising chemical fragments for further optimization.

• Fragment Optimization

Our experts employ molecular modeling and simulations to optimize and grow fragment hits into lead compounds with improved potency, selectivity, and ADMET properties.

• Fragment Linking and Growing

Through a combination of fragment linking and growing strategies, we systematically expand and connect fragment hits to design lead-like molecules with improved binding affinity and pharmacological properties, guided by our proprietary algorithms and expertise.

• Lead Optimization and SAR Analysis

We employ structure-activity relationship (SAR) analysis and computational chemistry techniques to iteratively optimize lead compounds, enhancing their potency, selectivity, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles for successful preclinical and clinical development.

• Virtual Screening

Using sophisticated algorithms, we perform virtual screening of compound databases to identify potential drug candidates that interact favorably with the target of interest.

• Binding Free Energy Calculations

Employing cutting-edge methodologies, we calculate the binding affinities of compounds to their target proteins, aiding in the understanding of molecular interactions crucial for drug binding.

• ADMET Prediction

Through computational ADME-Tox modeling, we assess the pharmacokinetic and toxicity profiles of drug candidates to prioritize molecules with favorable characteristics for further development.

Algorithms in Fragment-based Drug Design

Software We Use

• Schrödinger Suite

We leverage the Schrödinger Suite for molecular modeling, docking studies, and structure-based drug design, enabling precise simulations and in-depth analysis of molecular interactions.

• MOE (Molecular Operating Environment)

Our team utilizes MOE for bioinformatics, structure-activity relationship (SAR) analysis, and molecular visualization, empowering comprehensive studies for rational drug design.

• AutoDock

For molecular docking simulations and binding mode predictions, we rely on AutoDock to assess ligand-protein interactions and guide the optimization of lead compounds.

Sample Requirements

• Target Protein Structure: Crystallographic or homology model of the target protein.
• Fragment Library: Details of available fragment libraries or preferences for virtual screening.
• Project Objectives: Clear goals and criteria for lead compound optimization and selection.

Result Analysis of Our Service

Results Delivery

• Comprehensive Report: Detailed analysis of computational studies, including molecular docking results, binding energies, and structural insights.
• Visualizations:3D models, interaction diagrams, and plots to illustrate key findings and facilitate data interpretation.

Our Advantages

• Structure-based Drug Design
• Ligand-based Drug Design
• Multiple Targeting Drug Design Services
• De Novo Design
• Pharmacophore Model Construction Service
• Drug Molecule Optimization Service