PAINS Library

Pan-Assay Interference Compounds (PAINS) are promiscuous molecules with multiple behaviors that interfere with assay readouts. PAINS are a subset of these compounds that influence the function of membrane proteins by nonspecifically perturbing the lipid membranes that surround them. Therefore, PAINS are the best known filters applied in chemical library construction, and these filters have become the industry standard in drug discovery. Our experts carefully removed all PAINS-related compounds from the BOC Sciences libraries which are very useful in HTS assay setup and validation. Computational protocol is established and utilized to identify potential membrane PAINS molecules by calculating the effect that a given compound has on the bilayer deformation propensity.

Figure 1. Global distributions of activity profiles for ASs exclusively consisting of PAINS, combinations of PAINS and non-PAINS. (Erik, G.; et al. 2017)

Application of PAINS Library

• Provide the most reliable source of initial hits
• Deliver immediate SAR data and scaffold-secured after the primary screening
• Hit confirmation & follow-up support

PAINS Library Design

• We firstly use well-known PAINS filters to identify a set of 75 k+ in-stock compounds
• Then, various fingerprint-based methods and Tanimoto similarity distance calculation are employed for clustering
• Finally, the most populated clusters with at least 5 compounds are extracted and a representative cluster is selected from each cluster, resulting in a library containing 300 compounds

Example of structures and their specific PAINS filters

• Quinones, qunione
• Benzo-furazans, pyrrole
• Hydrazones of aldehydes, hydrazone
• Biotinilated, biotin
• Rhodanines
• Dicyanoalkenes
• 1,2,3-Aralkyl pyrroles, pyrrole

Features of PAINS Library

• Our PAINS Library exhibits the most common false positives
• Substructure and scaffold diversity is taken into consideration in the library design
• Cherry-picking service is available
• BOC Sciences can provide customized library design services in compliance with each client’s requirements

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 PAINS Library design at competitive prices for global customers. Personalized and customized services of PAINS 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!