Cloud 3D-QSAR: a web tool for the development of quantitative structure-activity relationship models in drug discovery

Effective drug discovery contributes to the treatment of numerous diseases but is limited by high costs and long cycles. The Quantitative Structure-Activity Relationship (QSAR) method was introduced to evaluate the activity of a large number of compounds virtually, reducing the time and labor costs required for chemical synthesis and experimental determination. Hence, this method increases the efficiency of drug discovery. To meet the needs of researchers to utilize this technology, numerous QSAR-related web servers, such as Web-4D-QSAR and DPubChem, have been developed in recent years. However, none of the servers mentioned above can perform a complete QSAR modeling and supply activity prediction functions. We introduce Cloud 3D-QSAR by integrating the functions of molecular structure generation, alignment, molecular interaction field (MIF) computing and results analysis to provide a one-stop solution. We rigidly validated this server, and the activity prediction correlation was R-2=0.934 in 834 test molecules. The sensitivity, specificity and accuracy were 86.9%, 94.5% and 91.5%, respectively, with AUC=0.981, AUCPR=0.971. The Cloud 3D-QSAR server may facilitate the development of good QSAR models in drug discovery.

Automated summary

Effective drug discovery is crucial for treating diseases, but is hindered by high costs and long cycles. The introduction of the QSAR method has enhanced efficiency in drug discovery, while the Cloud 3D-QSAR server provides a comprehensive solution by integrating various functions to facilitate the development of good QSAR models.