Research Articles
Optimizing CoMSIA Field Combinations for Robust 3D-QSAR Models in Drug Discovery
This article provides a comprehensive guide for computational chemists and drug development professionals on optimizing Comparative Molecular Similarity Indices Analysis (CoMSIA) field combinations to enhance model performance.
Overcoming the Activity Cliff Challenge: Strategies for Robust 3D-QSAR Prediction
Activity cliffs (ACs), where minute structural modifications cause drastic potency shifts, represent a significant source of prediction error and a central challenge for 3D-QSAR modeling in drug discovery.
Combating Overfitting in 3D-QSAR Models: Robust Strategies for Anticancer Drug Discovery
Overfitting presents a significant challenge in 3D-QSAR modeling, often leading to non-predictive models and failed optimizations in anticancer drug discovery.
Optimizing PLS Components for Robust 3D-QSAR Model Validation in Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on optimizing Partial Least Squares (PLS) components to enhance the predictive power and reliability of 3D-QSAR models.
Overcoming the Activity Cliff Challenge: Advanced 3D-QSAR Strategies for Robust Drug Discovery
Activity cliffs (ACs), where minute structural modifications cause drastic potency shifts, represent a critical source of prediction error in quantitative structure-activity relationship (QSAR) modeling, often leading to failures in lead...
Advanced 3D-QSAR and Virtual Screening Strategies for Novel Glioblastoma Therapeutics
This article provides a comprehensive exploration of virtual screening utilizing 3D-QSAR models for the discovery of glioblastoma therapeutics.
A Comprehensive CoMFA and CoMSIA Protocol for Designing Pteridinone Derivatives as PLK1 Inhibitors in Prostate Cancer
This article provides a detailed computational protocol for applying Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) to design and optimize pteridinone-based Polo-like kinase 1 (PLK1)...
Harnessing 3D-QSAR for Anticancer Drug Discovery: A Computational Guide for Natural Product Optimization
This article provides a comprehensive guide to the foundational principles and advanced applications of Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) modeling in the discovery and optimization of natural product-based anticancer compounds.
Getting Started with Field-Based 3D-QSAR for Tumor Inhibitors: A Practical Guide for Drug Developers
This article provides a comprehensive guide for researchers and drug development professionals on implementing field-based 3D-QSAR to accelerate the discovery of novel tumor inhibitors.
Molecular Descriptors in Cancer QSAR: From Fundamentals to Clinical Applications in Drug Discovery
This comprehensive review elucidates the critical role of molecular descriptors in Quantitative Structure-Activity Relationship (QSAR) studies for anticancer drug development.