Virtual Screening Service of Covalently Bound Drugs

Some of the most efficacious drugs are covalently bonded drugs, such as acetylsalicylic acid, β-lactam antibiotics, proton pump inhibitors (such as omeprazole), and the antiplatelet aggregation drug clopidogrel.

Covalent bonding certainly has risks, but it also brings significant benefits, including:

• Extend the interaction with the target.
• Improve binding affinity.
• Linkage of pharmacokinetics and pharmacokinetics.
• Improve selectivity.

Combined with fragment-based design methods, covalent bonding can be used to:

• Provide a starting compound for inhibitor design.
• Explore new protein binding sites.
• Improve the ability to find protein ligands.

Overall solutions

• Valence pharmacophore model and fragment screening, including:

(1) Michael addition; (2) acetylation; (3) formation of acetal or ketal; (4) alkylation; (5) formation of borate; (6) sulfonylation

• Generation of a pharmacophore model.



• Validation of the pharmacophore model.
• 3D-Pharmacophore Virtual Screening.
• Covalent docking simulation.
• Biological verification.
• Skeleton transition and the discovery of C5 compounds.



• Fragment optimization and warhead analysis

Our services

Related Services:

• Structure-based Virtual Screening (SBVS) Service
• Reverse Virtual Screening
• 2D-QSAR Service
• 3D-QSAR Service

CD ComputaBio' virtual screening service of covalently bound drugs can significantly reduce the cost and labor of the subsequent experiments. Virtual Screening of Covalently Bound Drugsis a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.

• Ligand-based Virtual Screening (LBVS)
• Reverse Virtual Screening
• 2D-QSAR Service
• 3D-QSAR Service
• Structure-based Virtual Screening (SBVS)
• Virtual Screening By Molecular Docking