Induced Fit Docking Service

Welcome to CD ComputaBio, your premier partner in computational biology solutions. Our induced fit docking service offers cutting-edge computational tools and expertise to support your drug discovery and development efforts. With a commitment to excellence and innovation, we provide unparalleled services tailored to meet your specific research needs. Explore the possibilities of our induced fit docking service and unlock new avenues in drug design and optimization.

What is Induced Fit Docking?

Induced fit docking is a computational approach used in molecular modeling to account for the flexibility of both protein receptors and ligand molecules. This dynamic simulation allows for the refinement of molecular interactions between ligands and protein targets, capturing the subtle changes in protein structure induced by ligand binding. By considering the flexibility of both the ligand and protein, induced fit docking provides a more realistic representation of molecular interactions compared to traditional rigid docking methods.

Our Services

• Protein-Ligand Complex Analysis
  We offer in-depth analysis of protein-ligand complexes to elucidate key interactions, binding affinities, and structural insights. Our experts use sophisticated tools to visualize and interpret the results, enabling you to make informed decisions in your drug development process.

Fig 1. Structure-based virtual screening in drug lead discovery and design.

• Ligand Analysis
  Evaluation of ligand flexibility to assess its impact on binding interactions. By analyzing these dynamics, we can obtain invaluable data that is crucial for drug discovery, therapeutic development, and understanding fundamental biological processes.
• Flexible Receptor Modeling
  In the rapidly evolving field of biotechnology, precision and innovation are key to groundbreaking advancements. Our flexible receptor modeling service stands at the forefront of these innovations, providing unparalleled insights and solutions for biological and pharmaceutical research.

Fig 2. Receptor structure

Features of Induced Fit Docking Service

The induced fit protocol first docks the active ligand with Glide. To generate a diverse set of ligand poses, the program uses a reduced van der Waals radius and an increased Coulomb-van der Waals cutoff, and can temporarily remove highly flexible side chains during the docking step. For each pose, Prime structure prediction is then used to accommodate the ligand by reorienting nearby side chains. These residues and the ligand are then minimized. Finally, each ligand is re-docked to its corresponding low-energy protein structure, and the resulting complexes are ranked according to a scoring function for binding energy.

Sample Requirements

Whether you are involved in drug discovery, protein-ligand interaction studies, or molecular docking research, our Induced fit docking service can provide valuable insights and accelerate your research progress. If you are interested in our services or have any questions, please feel free to contact us.