Research Articles
Beyond the Similarity Principle: A Critical Assessment of Molecular Similarity Metrics for Machine Learning in Drug Discovery
Molecular similarity, the foundational principle that similar structures confer similar properties, is the backbone of modern machine learning (ML) in chemistry and drug discovery.
Advanced Strategies for Lattice Parameter Optimization in Periodic Systems: From Quantum Computing to Biomedical Applications
This comprehensive review explores cutting-edge strategies for optimizing lattice parameters in periodic systems, addressing critical challenges in materials science and biomedical engineering.
Strategic Basis Set Selection: Balancing Accuracy and Efficiency in Quantum Chemical Calculations
This article provides a comprehensive guide for researchers and drug development professionals on selecting and optimizing basis sets for quantum chemical calculations.
Troubleshooting Self-Consistent Field (SCF) Convergence: A Practical Guide for Computational Researchers
This article provides a comprehensive guide for researchers and scientists on achieving self-consistent field (SCF) convergence in ab initio electronic structure calculations.
Automating Restart Procedures for Failed Geometry Optimizations: A Comprehensive Guide for Computational Researchers
This article provides a comprehensive guide to automatic restart procedures for failed geometry optimizations in computational chemistry.
Balancing Computational Cost and Accuracy in DFT Methods: AI-Driven Strategies for Drug Discovery
This article explores the critical challenge of balancing computational expense with predictive accuracy in Density Functional Theory (DFT), a cornerstone of computational chemistry.
Navigating Noise: Advanced Strategies for Adjusting Convergence Criteria in Biomedical Optimization
This article addresses the critical challenge of optimizing computational models in the presence of noisy gradients, a pervasive issue in pharmaceutical development and biomedical research.
Unraveling Complexity: A Practical Guide to Handling Factor Interactions in Chemical Screening Experiments
This article provides a comprehensive guide for researchers and drug development professionals on managing factor interactions in chemical screening experiments.
Sequential Simplex Method: A Practical Guide for Optimizing Multi-Factor Experiments in Biomedical Research
This comprehensive guide explores the sequential simplex method, a powerful model-agnostic optimization technique ideal for researchers and drug development professionals navigating complex experimental spaces with multiple interacting factors.
Molecular Similarity Measures: Navigating Chemical Space for Smarter Drug Design
This article provides a comprehensive overview of molecular similarity measures, a cornerstone concept in modern computational drug discovery.