Research Articles
Benchmarking AI Molecular Optimization: A 2025 Guide to Algorithms, Challenges, and Clinical Impact
This article provides a comprehensive analysis of the current landscape of AI-driven molecular optimization for drug discovery.
Navigating the Vastness: Modern Strategies for High-Dimensional Chemical Space Exploration in Drug Discovery
The exploration of high-dimensional chemical space is a fundamental challenge in modern drug discovery, crucial for identifying novel therapeutic candidates.
Improving Energy Function Accuracy in Protein Design: From Physics-Based Models to AI-Driven Solutions
Accurate energy functions are the cornerstone of reliable computational protein design, enabling the creation of novel therapeutics, enzymes, and materials.
Ensuring Reliability in Computational Biology: A Comprehensive Guide to Molecular Simulation Validation
This article provides a comprehensive framework for validating molecular dynamics (MD) simulations, a critical step for ensuring the reliability and reproducibility of computational studies in drug development and biomedical research.
Advanced Troubleshooting Guide for Heterologous Expression Systems: From Foundational Principles to Cutting-Edge Solutions
This comprehensive guide addresses the critical challenges researchers face in heterologous protein expression, a cornerstone technique in biotechnology and drug development.
Optimizing Molecular Similarity Thresholds in QSAR: From Foundational Principles to Advanced Applications in Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on optimizing molecular similarity thresholds in Quantitative Structure-Activity Relationship (QSAR) modeling.
Beyond Big Data: Advanced Strategies for Handling Sparse Data in Molecular Optimization
Molecular optimization in drug discovery and materials science often operates in data-sparse regimes where extensive experimental data is unavailable.
Unlocking Silent BGCs: Advanced Strategies for Novel Natural Product Discovery
This article provides a comprehensive guide for researchers and drug development professionals on overcoming the challenge of silent biosynthetic gene clusters (BGCs).
Enhancing Molecular Dynamics Simulation Accuracy: Advanced Force Fields, Sampling, and Machine Learning for Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on improving the accuracy of Molecular Dynamics (MD) simulations.
Overcoming the Scale-Up Barrier: Key Challenges and Advanced Solutions in Molecular Engineering
Scaling molecular engineering processes from laboratory discovery to industrial and clinical application presents a complex set of interdisciplinary challenges.