Ligand-based Virtual Screening Service

In the field of peptide research, are you still troubled by the difficulty of quickly screening potential candidate molecules from massive compound libraries? Are you worried that lengthy R&D cycles and high experimental costs are slowing down your scientific progress? Don't worry! As an industry leader, CD ComputaBio, with deep technical expertise and a professional team, utilizes ligand structures and features to help clients efficiently screen potential candidate molecules in peptide research.

Introduction to Ligand-based Virtual Screening

The core of ligand-based virtual screening lies in searching for molecules similar to the query compound by comparing molecular descriptors. For example, molecular fingerprints encode specific substructures or fragments within molecules into bit vectors, while pharmacophore models capture the chemical features essential for ligand bioactivity. For peptides, chemical information is embedded in the sequence, and conformational information is mainly present in secondary structures. This screening method can be subdivided into sequence-based strategies, template-based strategies, pharmacophore-based strategies, and so on.

Fig. 1 Schematic description of a peptide pharmacophore screening method. (Zhang P, et al., 2021)

Our Services

Peptide compounds have enormous potential in drug development, bioactivity research, and other areas. However, traditional experimental methods for screening peptide molecules are time-consuming, labor-intensive, and costly. Relying on computer simulation and machine learning algorithms, CD ComputaBio provides you with cutting-edge ligand-based peptide virtual screening services, saving researchers a significant amount of time and cost.

Workflow of Ligand-based Virtual Screening

Approaches to Ligand-based Virtual Screening

• Template-based Virtual Screening

Searching for potential active molecules with similar structures based on the structural templates of known active peptides.

• Fragment-based Virtual Screening

Using molecular fragments as starting points, peptide leads are discovered by screening fragments that bind to the target and optimizing linkers.

• Sequence-based Virtual Screening

Screening peptides with specific sequence features or those similar to known functional sequences based on the sequence information of active peptides.

• Property-based Virtual Screening

Through systematic analysis of peptides' physicochemical properties (such as volume, hydrophobicity, hydrophilicity) and bioactive features, and by combining machine learning or empirical rules, candidate peptides with specific functions are screened.

• Pharmacophore-based Virtual Screening

Screening peptide molecules from peptide libraries that match the pharmacophore and may have activity, according to the pharmacophore model.

• QSAR-based Virtual Screening

Using mathematical models to describe the quantitative relationship between molecular two-dimensional or three-dimensional structural features and biological activity, thereby screening peptides with potential activity.

If you have ligand-based peptide virtual screening needs in peptide drug research and development or related fields, please feel free to contact us at any time. CD ComputaBio is dedicated to serving you, using our professional expertise and high-quality services to help your scientific research achieve even greater breakthroughs!