Research Articles
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.
Revolutionizing Drug Discovery: How Cryo-EM is Powering Modern Structure-Based Design
This article explores the transformative role of cryo-electron microscopy (cryo-EM) in structure-based drug design.
AlphaFold for Target Structure Prediction: A Researcher's Guide to Models, Applications, and Best Practices
This article provides a comprehensive guide for researchers and drug development professionals on leveraging AlphaFold models for target structure prediction.
Fragment-Based Drug Discovery: Methods, Applications, and Future Directions for Challenging Targets
This article provides a comprehensive overview of Fragment-Based Drug Discovery (FBDD), a powerful strategy for identifying novel therapeutic agents.