Hit Locator Library
BOC Sciences has designed a unique Hit Locator Library to represent our screening compound collections which is enriched with newly synthesized compounds, aiming to provide clients with obvious advantage to obtain the most promising hit compounds in primary screening campaigns. BOC Sciences has therefore designed a large and highly diverse screening set containing more than 200,000 novel screening compounds.
Figure 1. Identification of hit compound 8a from our chemical library and further optimizations leading to discovery of compound 15u. (Li, Z.; et al. 2019)
Application of Hit Locator Library
- Provide the most reliable source of initial hits
- Deliver immediate SAR data and scaffold-secured after the first screening
- Hit confirmation & follow-up support
Hit Locator Library Design
- A diversity of filters are applied such as MedChem filters, PAINS, to maintain the highest level of diversity
- Clustering is also performed allowing dissimilarity distance cut off 0.4 between cluster centroids and maximum similarity between compounds within one cluster (min 75% similarity)
- The resulting diversity set can be further examined using Tanimoto similarity approach and compared to commercially available screening compounds from 33 vendors
Table1. Physicochemical parameters for the BOC Sciences Hit Locator Library
| Parameter | Value |
| MW | 200-450 |
| ClogP | -1-4 |
| Number of Rotatable Bonds | ≤12 |
| Number of H Donors | ≤5 |
| Number of H Acceptors | ≤10 |
| Number of Heavy Atoms | ≤40 |
| Compounds with ‘undesirable’ functionalities | Removed |
| TPSA | 20-120 |
| ClogS | -7-1 |
Features of Hit Locator Library
- BOC Sciences can provide customized library design services in compliance with individual client’s requirements
- Our library contains lead-like molecules only
- Every compound in the library passes stringent MedChem filters and quality controls
- Visual inspection of a substance is applied to ensure the quality
- Track data more securely than any other data from the commercial diversity library
- Our library focuses on immobilization on lead-like molecules to provide more space for the evolution of identified hits
- We focus on robust synthetic chemistry to complete the synthesis of the scaffold or its derivatization
- With over 25 years of experience in synthetic chemistry, we are able to rate molecules by synthetic feasibility, which has been used as an additional assessment in our Hit Locator Library design
- Custom compound selection based on specific parameters can be performed on request
- Cherry-picking service is provided
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 Hit Locator Library design at competitive prices for global customers. Personalized and customized services of Hit Locator 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
- Li, Z.; et al. Development of the triazole-fused pyrimidine derivatives as highly potent and reversible inhibitors of histone lysine specific demethylase1(LSD1/KDM1A). Acta Pharmaceutica Sinica B. 2019(4): 794-808.
