3D pharmacophore captures the nature and three-dimensional arrangement of chemical functional groups in ligands that are involved in molecular interactions with macromolecular targets. They represent a useful way to decipher chemically encoded ligand information and thus have become invaluable tools in drug design. Chemical functionalities can be classified into a set of general pharmacophore features such as hydrophobic regions, aromatic ring systems, hydrogen bond acceptors, hydrogen bond donors, negatively ionizing groups and positively ionizing groups.
BOC Sciences has built a library containing compounds with high diversity in terms of potential pharmacophore sites that can be applied to obtain promising hits during HTS campaigns. In total, more than 8,500 structurally-diverse screening compounds based on privileged 3D scaffolds are selected based on the pharmacophore hypotheses.
Application of 3D-pharmacophore-based Screening Library
- Investigate chemical properties
- Figure out spatial arrangement
- Capture characteristic directionality in the presence of hydrogen bonds and aromatic interactions
Figure 1. 3D pharmacophores are generated with either structure- or ligand-based approaches. (David, S.; et al. 2020)
Library Design Workflow
- We apply our exclusive in-house software and drug-likeness filters to compounds available in the BOC Sciences collection
- Generate individual 3D-conformations for each molecule
- According to the main physicochemical parameters: HBA, HBD and HYD/LIPO/ARO points, the conformation of the three most distinct 3-centered pharmacophore hypothesis is automatically constructed
- Then, we cluster all the generated pharmacophore hypothesis to obtain a pool of the most divers 3D-models
Table1. Physicochemical parameters for the BOC Sciences 3D-pharmacophore-based Screening Library
| Parameter | Value |
| MW | ≤500 |
| ClogP | <10 |
| Number of Rotatable Bonds | ≤10 |
| Number of H Donors | ≤8 |
| Number of H Acceptors | ≤10 |
| TPSA | ≤180 |
| Number of Rings | >1 |
| Compounds with ‘undesirable’ functionalities | Removed |
Features of 3D-pharmacophore-based Screening Library
- BOC Sciences can provide customized 3D-pharmacophore-based Screening Library design services based on your requirements
- Our 3D-pharmacophore-based Screening Library supports to screen compounds out in silico
- We can deliver virtual hits with high diversity from each pharmacophore pool
- Each of pharmacophore pool covers a broad chemical space
What We Deliver
- Delivered within 2 weeks in any customer-preferred format
- Powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates
- All compounds have a minimum purity of 90% assessed by 1H NMR
- Analytical data is provided
BOC Sciences provides professional, rapid and high-quality services of 3D-pharmacophore-based Screening Library design at competitive prices for global customers. Personalized and customized services of 3D-pharmacophore-based Screening Library design can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!
Reference
- David, S.; et al. Next generation 3D pharmacophore modeling. WIREs Computational Molecular Science. 2020. 10(4).
