Emerging Horizons in Drug Discovery: Unveiling the Synergy of Ligand-Based and Structure-Based Methods

Dear Colleagues,

A variety of strategies have emerged to facilitate the deliberate design of drug molecules possessing specific properties. These encompass structure-based, ligand-based, fragment-based, and de novo approaches employing diverse experimental techniques. Widely employed structure-based methods such as molecular docking, homology modeling, molecular dynamics, and structure-based virtual screening have yielded valuable insights into the intricate interactions between ligands and receptors. On the other hand, ligand-based approaches such as pharmacophore modeling, quantitative structure-activity relationships (QSAR), and ligand-based virtual screening have played an active role in elucidating chemical properties and pharmacological activities.

Furthermore, the employment of quantitative structure-property relationship models (QSPR) is essential in predicting pharmacokinetics while protein dynamics and conformational transitions play a key role in governing allosteric communication between ligands and biomolecules. By combining these approaches, a significant understanding of protein behavior and its impact on vital biological processes, including signal transduction and protein function regulation, can be achieved, making evident, the immense potential of integrating diverse computational and experimental techniques to provide comprehensive and mechanistic insights into protein conformational dynamics and function.

This special issue will focus on the current advances in computational techniques, including the AI driven ones, towards elucidating protein dynamics, binding, and allostery. We cordially invite researchers to submit their original contributions, short communications, or review articles showcasing the application of structure-based and ligand-based methods in the discovery, design, and optimization of therapeutic molecules. We highly encourage the submission of both purely in-silico studies as well as computational investigations complemented by experimental validations.

Prof. Dr. Zaheer Ul-Haq
Dr. Bernard Maigret
Guest Editors

Manuscript Submission Information

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• ligand-based drug design
• structure-based drug design
• molecular modeling
• drug discovery
• medicinal chemistry