Ligand-based Drug Design

Ligand-based drug design (LBDD) refers to drug discovery efforts in the absence of any target structure and in the presence of chemical structures known to modulate the target. Ligand-based drug discovery starts with a single compound or a group of compounds known to be effective against a target, and based on knowledge of the structure-activity relationship (SAR), improves potency and other important properties by designing appropriate analogs. Design can be done by the Topliss method or a simple analog design based on structural similarities or properties. CD ComputaBio now offers professional ligand-based drug design service to meet your research needs.

Ligand-based Drug Design Figure 1. Process of ligand-based drug design (LBDD).

Our Services

In the absence of reliable protein structural information, CD ComputaBio is able to apply a range of ligand-based drug design tools to advance the drug discovery process at various stages:

  • We can use scaffold hopping and fragment replacement tools, which have proven to be a very effective strategy for generating new IP and ideas for backup series, or replacing structural elements associated with metabolic instability or unwanted properties.
  • We use several pharmacophore techniques and alignment methods based on ligand shape and electrostatic similarity, which can be used to compare different series of compounds and their structure-activity relationship (SAR) data, or for virtual screening to rapidly identify new potential active compound.
  • Ligand-based Drug Design2

  • Local QSAR models (2D and 3D), matched molecular pair analysis, and machine learning using project data can all be used to predict the potency of new compounds against targets of interest and ADMET properties. These can be used together to create multi-objective optimization protocols.

Our Capabilities

CD ComputaBio provides professional ligand-based drug design service to meet customers' scientific needs. CD ComputaBio relies on world-class technical expertise, we provide customers with the highest quality one-stop ligand-based drug design service, including the development of experimental procedures according to different experimental needs. Please feel free to contact us for more details and our scientists will tailor the most reasonable plan for your project.

Our Advantages

  • Mature and reliable molecular simulation platform: rich project experience, participate in major projects and release advanced cooperation results.
  • Based on high-quality data analysis, the analysis contents and methods of pre-research and verification are indeed mature and feasible.


We provide ligand-based drug design for both virtual drug screening and reverse targeting:

  • It can be used in drug screening management systems (DSMS) to perform virtual screening based on 2D or 3D similarity.
  • It can also be used in drug target prediction systems (DTPS) to perform target prediction based on similarity.

CD ComputaBio is a high-tech enterprise focused on computational biology. We are committed to providing professional computer-aided drug design solutions. Our business mainly involves: new drug design, molecular dynamics simulation, molecular docking, high-throughput virtual screening, homology modeling, ADMET prediction, etc.

* For Research Use Only.