Research Articles
Selecting Molecular Descriptors for QSAR: A Strategic Guide from Foundations to AI-Enhanced Validation
This article provides a comprehensive guide for researchers and drug development professionals on the critical process of selecting molecular descriptors for Quantitative Structure-Activity Relationship (QSAR) modeling.
Optimizing Ligand-Based Virtual Screening: Strategies to Boost Performance and Hit Rates in Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on optimizing ligand-based virtual screening (LBVS) performance.
Overcoming Data Quality Issues in LBDD: Strategies for Robust Drug Discovery
This article addresses the critical challenge of data quality in Ligand-Based Drug Design (LBDD), a methodology essential for developing therapeutics when target protein structures are unavailable.
QSAR Model Validation and Applicability Domain: A Comprehensive Guide for Reliable Predictions in Drug Discovery
This article provides a comprehensive overview of the critical principles and practices for validating Quantitative Structure-Activity Relationship (QSAR) models and defining their Applicability Domain (AD).
Beyond Static Snapshots: Advanced Strategies for Addressing Protein Flexibility in Pharmacophore Modeling
This article provides a comprehensive overview of modern strategies to incorporate protein and ligand conformational flexibility into pharmacophore models, a critical challenge in structure-based drug discovery.
Navigating Activity Cliffs in QSAR: Strategies for Robust Prediction and Drug Discovery
Activity cliffs, where small structural changes lead to large potency differences, present a significant challenge for Quantitative Structure-Activity Relationship (QSAR) models in drug discovery.
Ligand-Based ADMET Prediction: A Comprehensive Guide to Models, Methods, and Best Practices for Drug Developers
This article provides a thorough exploration of ligand-based models for predicting the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) of small molecules—a critical component in reducing late-stage drug development failures.
Free-Wilson Analysis: A Practical Guide to Structure-Activity Relationship Modeling for Potency Prediction
This article provides a comprehensive overview of Free-Wilson analysis, a classical quantitative structure-activity relationship (QSAR) method that directly links structural features to biological activity without requiring physicochemical parameters.
Bioactive Conformation Analysis: From Static Structures to Dynamic Ensembles in Drug Discovery
This article provides a comprehensive overview of conformational analysis for identifying bioactive conformations, a critical step in modern drug discovery.
Shape-Based Virtual Screening: A Comprehensive Guide to Implementation, Tools, and Best Practices
This article provides a comprehensive guide to implementing shape-based virtual screening (SB-VS) in drug discovery.