< Cheminformatics services >

We find that pharmaceutical companies rely on Cheminformatics services because they need to transform huge amounts of chemical and biological data into information, and then transform that information into knowledge. This knowledge is needed in order to make critical decisions in the drug discovery processes. Based on this understanding, we offer the following Cheminformatics services:

•  Drug leads design

1. design lead series for the target on the basis of verified hits
2. build targeted libraries on the basis of hits verified in the initial biological testing
3. conduct virtual screening of the libraries against the target by means of docking and other technology

•  Targeted library design

The client can simply tell BRI which drug target is interested, and BRI will review all the literature and patents, collect crystal structures (if any, otherwise come up homology models if it is possible) and other scientific data, come up targeted library design rationale, compose the library protocols based on the synthetic feasibility

•  Focused library design

The client can provide screening results to BRI, then BRI will analyze the data by means of cheminformatic data mining tools, come up privileged structures/scaffolds, primary SAR. Based upon these findings and synthetic principles, propose the focused library proposals

•  ADME Profiling

1. predict the absorption, distribution, destabilization and excretion (ADME) of compound libraries
2. score the compound in the library based on the above-mentioned predictions

•  Drug toxicity prediction

1. predict isoform specificity of P450 substrates/inhibitors
2. predict toxiphores and mechanisms based on metabolic pathways

•  Patentability check

1. Supported by the largest world patent databases in China
2. Supported by the Chinese National Library located in Beijing
3. The best structure/substructure, Markush structure, and similarity search engine
4. The best patent search (semantic search) engine: patentics ?

•  Synthetic feasibility analysis

1. Estimation of Synthetic Accessibility
2. Synthetic pathway analyses

•  HTS Data Mining

Use “simulated progressive screening” technology to mine HTS data sets to rediscovery privileged structures from historical HTS data sets

•  Data Management

1. data storage and retrieval
2. substructure/similarity/Markush search for large database
3. chemical structure database management system
4. chemical structural data diversity analyses and visualization