Research Articles
Structure-Based Design of Peptide Mimetics: Bridging AI, Chemistry, and Therapeutics
This article provides a comprehensive overview of the cutting-edge computational and AI-driven methodologies revolutionizing the structure-based design of peptide mimetics.
Fragment-Based Drug Discovery for PPI Modulation: Cracking the 'Undruggable' Code
Protein-protein interactions (PPIs), once considered 'undruggable' due to their flat and extensive interfaces, are now being successfully targeted thanks to fragment-based drug discovery (FBDD).
Solvent Accessibility and Hydrophobic Effects: Decoding the Key Drivers of Protein-Ligand Binding Affinity
This article provides a comprehensive analysis of the critical roles played by solvent accessibility and hydrophobic effects in determining protein-ligand binding affinity.
High-Throughput Screening for Protein-Small Molecule Interactions: Strategies, Technologies, and Validation
This article provides a comprehensive overview of modern high-throughput screening (HTS) methodologies for identifying protein-small molecule interactors, crucial for chemical probe and drug discovery.
Enthalpy-Entropy Compensation in Biomolecular Recognition: Challenges and Strategies for Rational Drug Design
This comprehensive review explores the fundamental roles of binding entropy and enthalpy in molecular recognition, with particular emphasis on the pervasive phenomenon of enthalpy-entropy compensation that profoundly impacts drug discovery.
Intrinsically Disordered Protein Binding: From Molecular Mechanisms to AI-Driven Drug Discovery
This article provides a comprehensive overview of the molecular interactions governing intrinsically disordered protein (IDP) and region (IDR) binding.
Ligand Binding and Unbinding Kinetics: From Molecular Mechanisms to Drug Discovery Applications
This article provides a comprehensive overview of the dynamics of ligand binding and unbinding kinetics, a critical area in biophysics and drug discovery.
Orthosteric vs. Allosteric Modulators: A Mechanistic Guide for Drug Discovery
This article provides a comprehensive analysis of the mechanisms, applications, and strategic considerations of orthosteric and allosteric small molecule modulators for researchers and drug development professionals.
Targeting Protein-Protein Interactions: A Strategic Guide to Hot Spots for Small Molecule Drug Discovery
Protein-protein interactions (PPIs) are fundamental to biological processes and represent a promising yet challenging class of therapeutic targets.
Structural Mechanisms of Allosteric Inhibition: From Dynamic Ensembles to Targeted Drug Discovery
This article provides a comprehensive analysis of the structural basis of allosteric inhibition, a pivotal mechanism in biological regulation and therapeutic intervention.