Pharmacophore Model Construction Service


Pharmacophore Model Construction Service

Pharmacophore modeling plays a pivotal role in drug discovery by identifying key features and spatial arrangements essential for molecular recognition and interaction with biological targets. Pharmacophore models serve as invaluable tools for virtual screening, lead optimization, and rational drug design. By understanding the pharmacophoric properties of bioactive molecules, researchers can expedite the identification of novel drug candidates with enhanced therapeutic profiles.

Fig 1. Pharmacophore model-based virtual screening process for identification of small molecular candidates against a specific disease.Figure 1. Pharmacophore model-based virtual screening process for identification of small molecular candidates against a specific disease. (Aljahdali M O.; et al. 2022)

Introduction of Pharmacophore Model Construction

Pharmacophore model construction is a branch of computer-aided drug design (CADD) that employs computational modeling techniques to streamline the drug development process. Pharmacophore models are three-dimensional representations that define the essential features of molecules interacting with biological macromolecules. That is, these models present the spatial arrangement of chemical features of a molecule necessary for optimal interactions. Pharmacophore Model Construction Service by CD ComputaBio is structured to aid pharmaceutical companies, researchers, and academics in their quest for new drug candidates.

Our Service

CD ComputaBio offers a variety of specialized and comprehensive pharmacophore model construction services to cater to the diverse needs of our clients:

Fig 2. Ligand-based pharmacophore design

Ligand-based pharmacophore design

Ligand-based pharmacophore design involves the use of ligand molecules to identify core features required for biological activity.

Fig 3. Validation and Optimization

Validation and Optimization

Utilizing pharmacophore models for screening compound libraries and lead identification.Evaluating and refining pharmacophore models for improved accuracy and predictive power.

Fig 4. Structure-based pharmacophore design

Structure-based pharmacophore design

Structure-based pharmacophore design focuses on studying the protein-ligand complex to understand key interactions to construct the pharmacophore model.

Fig 5. Pharmacophore refinement

Pharmacophore refinement

Pharmacophore refinement involves incrementally improving a pharmacophore model based on experimental data or docking results for increased precision.

The Process of Pharmacophore Model Construction Service

Data Collection - Gathering relevant molecular structures of ligands and target proteins.

Pharmacophore Generation - Constructing 3D pharmacophore models based on identified features and spatial arrangements.

Model Validation - Assessing the reliability and predictive power of the pharmacophore model through validation studies.

Optimization - Refining the model to enhance its performance and applicability for virtual screening and lead optimization.

Advantages of Our Services

Customized Solutions

We tailor our services to meet the specific requirements and objectives of each client, ensuring personalized support.

Advanced Algorithms

We leverage cutting-edge algorithms and software tools to ensure accurate and reliable pharmacophore modeling.

Cost-Effective Solutions

Our services offer cost-effective solutions for drug discovery, maximizing value for our clients' research endeavors.

At CD ComputaBio, we are dedicated to empowering researchers and industry partners with innovative computational solutions for drug discovery. Our pharmacophore model construction service stands at the forefront of modern drug design methodologies, providing essential insights into molecular recognition and ligand-target interactions. Contact us today to explore how our services can accelerate your research and drug development initiatives, bringing novel therapeutics closer to reality.


  1. Aljahdali M O, Molla M H R, Ahammad F. Immunoinformatics and computer-aided drug design as new approaches against emerging and re-emerging infectious diseases. Antiviral Drugs-Intervention Strategies. IntechOpen, 2022.
  2. Qing X, Yin Lee X, De Raeymaeker J, et al. Pharmacophore modeling: advances, limitations, and current utility in drug discovery. Journal of Receptor, Ligand and Channel Research, 2014: 81-92.
  3. Rampogu S, Baek A, Park C, et al. Discovery of small molecules that target vascular endothelial growth factor receptor-2 signalling pathway employing molecular modelling studies. Cells, 2019, 8(3): 269.
  4. Tian X, Zhao Q, Chen X, et al. Discovery of novel and highly potent inhibitors of SARS CoV-2 papain-like protease through structure-based pharmacophore modeling, virtual screening, molecular docking, molecular dynamics simulations, and biological evaluation. Frontiers in pharmacology, 2022, 13: 817715.
  5. Lin H Y, Ho Y, Liu H L. Structure-based pharmacophore modeling to discover novel CCR5 inhibitors for HIV-1/cancers therapy. Journal of Biomedical Science and Engineering, 2019, 12(1): 10-30.
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