Research Articles
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.
Bioisostere Replacement in Drug Discovery: A Strategic Guide to ADMET Optimization
This article provides a comprehensive guide for researchers and drug development professionals on leveraging bioisosteric replacement to optimize the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiles of drug candidates.
Scaffold Hopping in Drug Discovery: Strategies for Novel IP and Lead Optimization
This article provides a comprehensive overview of scaffold hopping, a pivotal strategy in modern drug discovery for generating novel intellectual property (IP) and optimizing lead compounds.
Molecular Similarity Analysis: From Foundational Concepts to AI-Driven Applications in Drug Discovery
This article provides a comprehensive overview of molecular similarity analysis, a cornerstone concept in cheminformatics and modern drug discovery.