Research Articles
Strategies for Enhancing Synthetic Accessibility in Anticancer Drug Discovery: From AI Prediction to Laboratory Synthesis
This article addresses the critical challenge of synthetic accessibility in modern anticancer drug discovery, where computationally predicted compounds often prove difficult or impractical to synthesize.
Optimizing QSAR Training and Test Sets: A Practical Guide for Robust Model Development
This article provides a comprehensive guide for researchers and drug development professionals on selecting optimal training and test sets to build robust Quantitative Structure-Activity Relationship (QSAR) models.
Troubleshooting Molecular Descriptor Selection in QSAR: A Guide to Robust and Interpretable Models
This article provides a comprehensive guide for researchers and drug development professionals on overcoming challenges in molecular descriptor selection for Quantitative Structure-Activity Relationship (QSAR) modeling.
Beyond R²: Advanced Strategies for Robust External Validation of Cancer QSAR Models
This article addresses the critical challenge of external validation in Quantitative Structure-Activity Relationship (QSAR) models for cancer research.
Activity Atlas Models in Oncology: A Guide to 3D SAR Analysis for Cancer Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on generating and applying Activity Atlas models for Structure-Activity Relationship (SAR) analysis in oncology.
Pharmacophore-Based Virtual Screening for Breast Cancer Targets: A Comprehensive Guide for Drug Discovery
This article provides a comprehensive overview of pharmacophore-based virtual screening (PBVS) and its pivotal role in accelerating the discovery of novel therapeutics for breast cancer.
Integrating 3D-QSAR and AI for Advanced ADMET Prediction in Cancer Drug Design
This article explores the integration of three-dimensional Quantitative Structure-Activity Relationship (3D-QSAR) modeling and Artificial Intelligence (AI) for predicting the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties of anticancer drug...
Overcoming Molecular Alignment Challenges in CoMFA Studies: A Guide for Robust 3D-QSAR Modeling
Molecular alignment remains a critical and challenging step in Comparative Molecular Field Analysis (CoMFA), directly impacting the robustness and predictive power of 3D-QSAR models.
Integrating 3D-QSAR and Molecular Docking for Novel Tubulin Inhibitors: A Computational Framework for Anticancer Drug Design
This article provides a comprehensive guide for researchers and drug development professionals on the integrated application of 3D-QSAR and molecular docking for designing potent tubulin inhibitors.
Leveraging PLS Regression in 3D-QSAR Modeling for Advanced MCF-7 Breast Cancer Drug Discovery
This article provides a comprehensive overview of the application of Partial Least Squares (PLS) regression in three-dimensional Quantitative Structure-Activity Relationship (3D-QSAR) modeling for the discovery of novel inhibitors targeting the...