Ligand-based Drug Design

In the ever-evolving field of drug research and development, various strategies have been developed to facilitate the drug discovery process. One such approach is Ligand-Based Drug Design (LBDD), a computer-aided drug design (CADD) strategy. At CD ComputaBio, we integrate cutting-edge technology and advanced computational algorithms to offer unique LBDD solutions to our clients worldwide. LBDD is primarily a strategy that uses the knowledge about the previously known active ligands to predict new drug candidates. This concept is based on the principle that structurally similar compounds will likely have similar biological effects. Using various computational methods, LBDD can identify novel potential therapeutic agents with improved potency and reduced side effects.

Our Service

Ligand-Based Drug Design

Ligand-Based Drug Design

Virtual Compound Library Design

Virtual Compound Library Design

Molecular Similarity

Molecular Similarity

ADMET Prediction

ADMET Prediction

  • Virtual Screening: Employing molecular docking and pharmacophore modeling to identify potential drug candidates that bind favorably to a target protein.
  • Structure-Activity Relationship (SAR) Analysis: Investigating the relationship between chemical structure and biological activity to optimize lead compounds.
  • Pharmacophore Modeling: Generating 3D models of molecular features essential for interactions with biological targets, aiding in rational drug design.

ADMET Prediction

Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiling to assess the pharmacokinetic and safety profiles of candidate compounds.

Virtual Compound Library Design

Construction of custom compound libraries based on specific target requirements, facilitating high-throughput screening and lead discovery.

Molecular Similarity
We analyze the similarity between compounds to select drug candidates with better profiles concerning selectivity, specificity, and efficacy.

Algorithms in Ligand-based Drug Design

Scaffold Hopping

Scaffold Hopping

Our scaffold hopping strategies empower the exploration of diverse chemical space and the generation of novel drug scaffolds with unique pharmacological properties. By leveraging advanced computational algorithms and structure-based design principles, we facilitate the rapid identification of structurally distinct compounds for drug discovery.

Molecular Docking

Molecular Docking

Our molecular docking algorithms enable the accurate prediction of ligand-protein interactions, allowing for the exploration of ligand binding modes and binding affinities. By simulating the dynamic interactions between ligands and target proteins, we facilitate the identification of lead compounds with the highest binding potentials, thereby expediting the drug discovery process.

Lead Optimization

Lead Optimization

Through iterative cycles of computational modeling, virtual screening, and molecular docking, we guide the lead optimization process to enhance the potency, selectivity, and pharmacokinetic properties of drug candidates. By leveraging predictive modeling and structure-guided design strategies, we expedite the refinement of lead compounds.

Sample Requirements

  • We need the chemical structures of your active and inactive compounds in formats like mol files, smiles strings, or sdf. If you have any specialized biological activity data of your compounds, please provide that too.
  • Additionally, if you could specify the properties you wish to focus on (like aqueous solubility, toxicity, bioavailability), it would further assist us in providing tailored solutions.

Results Delivery

Our team will provide you a complete documentation of the entire LBDD process, which includes:

  • Detailed methods and approaches were used along with results at each step.
  • PDB files of the pharmacophore models.
  • QSAR model, statistical parameters, and validation results.
  • The table of derived descriptors and similarity scores.
  • Potential hit compounds (with scoring) that can be synthesized.
  • Detailed analysis and interpretation of the results.
  • Recommendations for the next stage of your drug development.

Our Advantages

Tailored Solutions

As we value every research need's uniqueness, we prepare a customized service plan best suited for your objectives. We not only provide a service but assure you of our continued support in your drug discovery journey.

Advanced Techniques

Our team of experts has rich experience in computer-aided drug design, medicinal chemistry, and pharmacology, ensuring reliable and accurate results. With sophisticated modeling and simulation software, we provide state-of-the-art LBDD service.

Data Security

We place the utmost importance on the confidentiality of your data. All details concerning your projects will only be used for service execution and not shared with third parties. We deliver reliable results that inspire confidence and guide strategic decision-making in drug development.

Engage with CD ComputaBio today for result-oriented, state-of-the-art LBDD services. Transform your drug discovery process with our expert team, personalized solutions, and technologically advanced approach.

* For Research Use Only.
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