Profacgen Enables Accelerated Drug Development with One-step 3D-QSAR Workflow

Posted by Ellen Burns on August 2nd, 2022

Profacgen, a biotechnology company that specialized in providing protein manufacturing services, now provides one-step 3D-QSAR pipeline that enables researchers to identify determinants for biological activities of small molecules.

The modeling of quantitative structure-activity relationships (QSAR), which makes use of computational methods, investigates the connection between the chemical composition and biological activity of a given set of small molecules.

By utilizing powerful chemometric techniques like PLS, G/PLS, and ANN, among others, 3D-QSAR extends the traditional QSAR methodologies by predicting the biological activities of the ligands in three dimensions. The choice of potential compounds that need to be synthesized can be efficiently guided by this method, and it can also anticipate the activity of those compounds, allowing for structural optimization.

With the help of Profacgen's 3D-QSAR pipeline, researchers may successfully carry out force field calculations that call for three-dimensional structures of a training set (with known activities measured experimentally).

The workflow involves the study of biological data, improvement of the biomolecules' 3D structures, identification of their bioactive conformations, computation of the energy fields of molecular interactions, creation and validation of 3D QSAR models, etc. Researchers may predict the biological activities of untested compounds using this one-step 3D-QSAR approach and uncover the factors that influence the biological activities of small molecules.

Service features

Automatic 3D-QSAR workflow
Powerful statistical techniques for model building
Improvement of the biological activities of existing leading compounds
Prediction of unknown compound activities
Technical consultation on data selection for further processing such as docking analysis

“With the help of our services, researchers may efficiently scan the drug design landscape and select the most promising prospects. Our service is highly customizable according to specific requirements.” Said Crystal, the chief marketing staff at Profacgen.

More information about the 3D-QSAR service and other virtual screening services provided by Profacgen, please visit https://www.profacgen.com/computer-aided-drug-design.htm.