Computational Multitarget Drug Design Service

Single-target drugs are often difficult to achieve the desired effect and may cause toxicity in the treatment of multifactorial diseases such as oncology, cardiovascular system and endocrine system diseases. Multi-target drugs can improve efficacy, reduce adverse effects, and improve drug resistance by modulating multiple aspects of the disease, showing promising applications. CD ComputaBio offers multiple approaches to support target drugs with a view to providing new ideas for multi-target drug research.


  • Conjugated-pharmacophore service

Conjugated-pharmacophore can be used for targeted drugs, where one end of the chain is connected to the target drug and the other end is connected to the active molecule, and the target drug delivers the active molecule to the target site for therapeutic effect. The compounds designed by pharmacophore linkage can be divided into cleavable and non-cleavable molecules.

  • Fused-pharmacophore service

If selective ligands have structural similarities, such as the same charge, aromatic ring or hydrophobic center, pharmacophore stacking can be used to obtain a new molecule with two or more pharmacophores.

  • Merged-pharmacophore fusion service

Based on the similarity in the structure of selective ligands, the pharmacophore of two or more ligands can be fused into a single molecule to obtain a highly integrated molecule that is active against two or more targets at the same time. This method requires a high degree of structural similarity of the original ligands, and the fused molecules have the advantages of small molecular weight, high ligand efficiency and good physicochemical properties.

Services Process

Target Identification: We use a variety of databases and software tools to analyze the available data and generate hypotheses for possible targets.

Lead Generation: Once a target is identified, our team uses a range of computational methods, including molecular docking, virtual screening, and molecular dynamics simulations, to identify potential compounds that can bind to the target protein.

Lead optimization: We use a variety of computational tools and databases to analyze compounds for binding affinity, pharmacokinetic properties and toxicity.

In vitro and in vivo validation: We use a range of experimental techniques, including cell-based assays, animal models, and clinical studies, to assess the efficacy, safety, and pharmacokinetics of compounds.


  • Multi-target drugs can effectively regulate complex systems throughout the cell.
  • Multi-target drugs can improve efficacy and safety, act on multiple targets relevant to the disease, produce multiple pharmacological activities, obtain the desired diverse bioregulatory functions, and reduce side effects.

Why Choose Us?

CD ComputaBio's computational multi-target drug design service offers a promising approach to drug discovery that is faster, more cost-effective, and more efficient than traditional methods. Our team of experts leverages cutting-edge technology and expertise in drug discovery to develop safe and effective multi-targeted drugs to meet our clients' specific requirements.

* For Research Use Only.