Covalent Drug Virtual Screening Service

In the forefront of drug development, covalent drugs have become a new hope for tackling complex diseases with their unique mechanisms of action. CD ComputaBio offers you efficient and precise covalent drug virtual screening services, aiding you in swiftly identifying promising covalent drug candidates, accelerating the development process, and enhancing the success rate of research and development.

Introduction to Covalent Drugs

Covalent drugs contain a functional group with moderate reactivity, which can form a covalent bond with specific residues on protein targets. This imparts additional affinity beyond the non-covalent interactions involved in drug binding. Over the past three decades, rational design of covalent drugs has received increasing attention. By balancing reactivity, selectivity, and efficacy, researchers have successfully developed a series of safe and effective covalent drugs, providing new options for clinical treatment.

Fig.1 Timeline of the development of major covalent drugs. (Boike L, et al.; 2022)

Covalent Drug Virtual Screening

In recent years, advancements in covalent drug development have accelerated the development of computational tools for designing and characterizing covalent binders. Virtual screening of covalent drugs, as an efficient and low-cost method for drug discovery, is gradually becoming an essential technology in this field. By systematically ranking molecules in virtual compound libraries and predicting their binding affinity to targets, potential covalent drugs can be quickly identified.

Fig.2 Virtual screening approach for discovery of covalent ligands. (Qiu G, et al.; 2024)

Our Services

The covalent drug virtual screening service provided by CD ComputaBio is capable of conducting drug screening against a variety of targets, including kinases, proteases, and receptors. This offers robust support for the development of drugs targeting complex diseases such as cancer and autoimmune disorders. We support not only single-target screening but also multi-target virtual screening, thereby providing a more effective approach to addressing complex diseases.

Our services encompass diverse targets, including but not limited to:

Methods for Covalent Drug Virtual Screening

• Ligand-based Virtual Screening (LBVS)

Based on the structural features and pharmacophore information of known active covalent drugs, screening models are constructed to identify compounds with similar activity and covalent binding capabilities.

• Structure-based Virtual Screening (SBVS)

Utilizing the three-dimensional structural information of the target protein, predict the covalent binding mode and binding affinity of the compound with the target's active site, identifying potential covalent inhibitors.

• Fragment-based Virtual Screening

Screen fragments containing electrophilic moieties (covalent fragments) and link them into complete compounds, enabling the discovery of novel covalent drugs.

• Pharmacophore-based Virtual Screening

Pharmacophore models are constructed based on the structural features of known covalent drugs or receptor binding site information, leading to the identification of potential covalent drugs with similar pharmacophore characteristics.

If you have any questions or needs regarding CD ComputaBio's covalent drug virtual screening services, please feel free to contact us. Our professional team will be dedicated to providing you with personalized solutions and technical support.

References:

1. Boike, L.; et al. Advances in covalent drug discovery[J]. Nature Reviews Drug Discovery. 2022, 21(12): 881-898.
2. Qiu, G.; et al. Identification of novel covalent JAK3 inhibitors through consensus scoring virtual screening: integration of common feature pharmacophore and covalent docking. Molecular Diversity. 2024: 1-21.