3D-QSAR and ADMET Prediction of Triazine Derivatives for Designing Potent Anticancer Agents

The three-dimensional quantitative structure–activity relationship (3D-QSAR) on triazine derivatives as anticancer agents have been carried out using VLifeMDS 4.3 software. The stepwise 3D-QSAR kNN-MFA method was applied to derive QSAR model. Also, ADMET prediction was performed using FAF Drugs 2 which runs on Linux OS. The information rendered by 3D-QSAR models may lead to a better understanding and designing of novel anticancer molecules. ADMET prediction of these compounds showed good drug like properties. The combination of the 3D-QSAR and ADMET prediction is an important tool in understanding the structural requirements for design of novel, potent and anticancer agents and can be employed to design new drug discovery and can be used for triazine derivatives of with specific anticancer activity.