Computational Virtual Screening Towards Designing Novel Anticancer Drugs (original) (raw)

This research explores computational virtual screening methods for designing novel anticancer drugs, primarily focusing on docking techniques. The paper elaborates on two major categories of structure-based drug design: database searching to identify ligands for receptors and receptor-based design for constructing novel ligands tailored to specific binding sites. The study highlights the use of various docking programs, particularly LigandFit, to enhance the interaction analysis between ligands and receptors, and discusses computational strategies like QSAR and Homology Modeling for scenarios where the exact target is unknown, providing a comprehensive approach to drug development in oncology.