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Quantitative SAR (QSAR) model is regarded as a special case of SAR (when relationships become quantified), and this model relates a set of "predictor" variables (X) to the potency of the response variable (Y) to predict the activity of chemicals. The unique methods allow researchers to go beyond merely characterizing structures as "active" or "inactive", but predict the level of biological activity or potency. At CD ComputaBio, we lead the frontier of drug discovery with our cutting-edge computational modeling services, focusing on the quantitative structure-activity relationship (QSAR).
QSAR are categorized into six classes based on predictor variables:
CD ComputaBio's CoMFA service uses three-dimensional quantitative structure-activity relationship (3D-QSAR) modeling to analyze the relationship between a molecule's steric and electrostatic properties and its biological activity. By employing the principles of molecular alignment and field analysis, our CoMFA service enables the visualization and quantification of key molecular interactions, helping to identify critical structural features that are essential for optimal activity.
With the CoMSA service, we extend the power of QSAR to the quantitative analysis of molecular surface properties. By studying the steric and electrostatic properties of molecular surfaces, our CoMSA approach provides valuable insights into the intermolecular interactions that govern biological activity. By integrating molecular surface analysis and activity data, our clients can gain a deeper understanding of how structural modifications affect the potency and selectivity of compounds.
CD ComputaBio's HQSAR service utilizes hologram-based molecular descriptors to capture the structural diversity of compounds. By representing molecules as binary fingerprints and employing advanced statistical techniques, HQSAR can quickly and accurately predict the activity of a compound based on its chemical structure. Our HQSAR methodology is particularly suited for rapidly screening large libraries of compounds and identifying lead compound candidates that hold promise for further development.
Our QSAR services find applications in diverse industries, including but not limited to:
| Sample Requirements | Descriptions |
| Structural information | Structural information of target compounds (SMILES, SDF, or other file formats) |
| Data | Activity data or experimental biological results |
| Supporting information | Supporting information, such as toxicological or physical-chemical data |
| Sample Requirements | Descriptions |
| QSAR Models | Detailed report summarizing the predictive performance, statistical metrics and interpretability of the developed QSAR models. |
| Structural Insights | Visualize key molecular interactions, pharmacological features, and important structural elements that influence compound activity. |
| Toxicity Prediction Report | Toxicity prediction report, highlighting predicted toxicity endpoints and associated risks |
| Property Prediction Report | Property prediction report, encompassing essential physicochemical properties for compound optimization |
By harnessing the power of QSAR, pharmaceutical companies and research institutions can gain a deeper understanding of the structure-activity relationships that govern the biological activity of their compounds. CD ComputaBio's comprehensive QSAR services, including CoMFA, CoMSA, and HQSAR, enable our clients to make informed decisions, prioritize lead candidates, and optimize compound design. Contact us today to learn more about our service information.