Structure Activity Relationships (SAR) can be used to predict biological activity from molecular structure. This powerful technology is used in drug discovery to guide the acquisition or synthesis of desirable new compounds, as well as to further characterize existing molecules.
The biological effects of a new chemical compound can often be predicted from its molecular structure using data about other similar compounds. This is because similar compounds may have similar physical and biological properties. There is a relationship between molecular structures and their biological activity, and this principle is referred to as Structure Activity Relationship (SAR).
SAR tools like CDD Vault can detect correlations and build models used to evaluate new chemical structures to predict their biological activity. They can then be applied to building desirable new compounds and characterizing them. Existing compounds can be further evaluated using SAR for likely side-effect activities.
SAR depends on the recognition of which structural characteristics correlate with chemical and biological reactivity. Thus the ability to draw conclusions about an unknown compound depends upon both the structural features that can be characterized as well as the database of molecules against which they are compared.
When combined with appropriate professional judgment, SAR can be a powerful method for understanding functional implications when similarities are found. For example, in the case of risk assessment of uncharacterized compounds, data from the most sensitive toxicological endpoints should be included in the analysis, such as carcinogenicity or cardiotoxicity.
Figure 1 - CDD Vault displays an SAR Table showing common structural features found for molecules that have the desired biological activity.
Structure Activity Relationship is typically evaluated in a table form, called an SAR table. SAR tables consist of the compounds, their physical properties, and activities. Experts review the table by sorting, graphing, and even scanning structural features in order to find possible relationships.
Structure Activity Relationship (SAR) is among the most important results that your screening data contains. You can use SAR to understand which structural elements play a role in achieving your goals. CDD Vault provides full SAR analysis in a single unified environment for data management, so no export/import steps are necessary to get SAR results - results that will help guide your research toward the best outcomes.
Deciding which compounds to synthesize next can be a challenging question. It is important to make full use of all of your existing data by learning about the structure activity relationships it can reveal. CDD Vault provides conventional SAR tables of course, but it also gives you access to data from multiple public sources for comparison with hundreds of published sources, including popular MLSMR, GlaxoSmithKline TCAMs, and FDA-Approved Re-purposed Drugs data sets. Access to these two million compounds with their bioactivity, ADME, and toxicology data is extremely useful in plotting your optimization.
CDD Vault is a hosted cloud application, making SAR analysis part of a complete solution for drug discovery informatics at a fraction of the legacy cost. It has never been easier to collect all your screening data, calculate dose-response, and build SAR tables. CDD Vault is affordable to academic laboratories, research foundations, and small companies.
When using the CDD Vault, all your assay data, compound structures, and SAR tables are securely managed and readily accessible to you from any web browser. This innovative hosted solution makes it possible to share selected data sets with your colleagues in the lab or across the globe.
Learn more about the benefits of CDD Vault and get your free trial: