PD-L1 Targeted Screening Library

Programmed cell death protein 1 (PD-1) is able to inhibit immune responses and promotes self-tolerance by regulating T-cell activity, activating apoptosis of antigen-specific T-cells, and inhibiting regulatory T cell activity. In various malignancies, programmed cell death ligand 1(PD-L1) attenuates host immune responses against tumor cells. Thus, PD-1 and PD-L1 inhibitors act to inhibit the association of the PD-L1 with its receptor, and the interaction of these cell surface proteins is involved in the suppression of the immune system and occurs following infection to limit bystander host cell killing and prevent autoimmune disease. PD-1 inhibitors and PD-L1 inhibitors are a group of checkpoint inhibitor anticancer drugs that block the activity of PD-1 and PD-L1 immune checkpoint proteins.

BOC Sciences has developed a reliable PD-L1 targeted screening library to provide over 2,000 structurally diverse screening compound that are suitable for the early stage of drug discovery.

Figure 1. The potential binding site between PD-1 and PD-L1. (Wang, Y.; et al. 2019)

PD-L1 Targeted Screening Library Design

1. Firstly, all toxic, reactive and PAINS compounds are filtered carefully using the BOC Sciences built-in filtering
2. Then, based on some accurate and reliable X-ray data, we perform two separate virtual screening campaigns since the binding sites by using two different conformations depending on the ligand bound
• We can construct the receptor grids without assigning any constraints in order to explore as many positions and conformations in the PPI interface as possible
• Rotatable groups in residues to contact with the docked ligands are allowed
3. Immediately afterwards, we have designed the Glide procedure using Schrödinger's software to carry out high-throughput virtual screening (HTVS) and standard precision docking (SP)
4. After docking with HTVS and SP, the obtained compounds will be ranked according to docking scores and presence of strong intermolecular interactions in order to select the top virtual hits with potential PPI inhibitory activity
5. Finally, over 2,000 top-scored screening molecules are selected and included in this screening set, making it a very attractive and effective tool for early drug discovery

Figure 2. The binding mode of PD-1/PD-L1 after MD. (Wang, Y.; et al. 2019)

PD-L1 Targeted Screening Library Characteristics

• A diversity of conformations are used with the purpose to increase the accuracy of the docking, as well as the hit rate
• All PAIN and reactive compounds are excluded from selection by internal filter applications
• Structurally diverse subset, with the option to favor hit discovery
• Structural analogs available for SAR studies
• All compounds are continually updated
• Compound cherry-picking service is available

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 and HPLC
• Analytical data is provided

BOC Sciences provides professional, rapid and high-quality services of PD-L1 Targeted Screening Library design at competitive prices for global customers. Personalized and customized services of PD-L1 Targeted 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!