Research Articles
Strategic Balance: Optimizing Computational Cost and Accuracy in Modern Drug Design
This article explores the critical challenge of balancing computational cost and predictive accuracy in contemporary drug discovery.
Strategies to Reduce False Positives in Virtual Screening: A Guide for Drug Discovery Scientists
This article provides a comprehensive guide for researchers and drug development professionals on addressing the pervasive challenge of false positives in structure-based virtual screening.
Unveiling Hidden Targets: Modern Computational Strategies for Cryptic Pocket Identification in Drug Discovery
Cryptic binding sites, transient pockets absent in ligand-free protein structures but present in ligand-bound forms, represent a promising frontier for targeting 'undruggable' proteins.
Optimizing Compound Libraries for Drug-Likeness: Strategies for AI-Driven Screening and Library Design
This article provides a comprehensive guide for researchers and drug development professionals on optimizing compound libraries to enhance the efficiency of hit discovery.
Beyond the Structure Gap: How AI and Computational Strategies Are Revolutionizing Drug Discovery
The limited availability of high-quality structural data has long been a critical bottleneck in drug discovery.
Overcoming Conformational Sampling Challenges in Macrocycles: From Computational Strategies to Therapeutic Applications
Macrocycles are promising therapeutic candidates capable of targeting traditionally undruggable interfaces, but their rational design is hampered by significant conformational sampling challenges.
Beyond Rigid Docking: Mastering Protein Flexibility with Deep Learning and Ensemble Methods
Molecular docking, a cornerstone of structure-based drug design, has long been hampered by the challenge of protein flexibility.
Molecular Dynamics in Binding Site Analysis: From Dynamic Insights to Drug Discovery
This article provides a comprehensive overview of the critical role molecular dynamics (MD) simulations play in the analysis of protein-ligand binding sites for modern drug discovery.
AI-Accelerated and Holistic Strategies: A Modern Guide to Combined LB-SB Virtual Screening Workflows
This article provides a comprehensive overview of combined ligand-based (LB) and structure-based (SB) virtual screening (VS) workflows, a cornerstone of modern computational drug discovery.
Scaffold Hopping via Ligand-Based Design: Strategies, AI Applications, and Validation in Modern Drug Discovery
This article provides a comprehensive overview of scaffold hopping through ligand-based design, a pivotal strategy in medicinal chemistry for discovering novel chemical entities with retained bioactivity.