Research Articles
Navigating Lipophilicity and Permeability in Beyond Rule of 5 Drug Discovery: Strategies for Orally Bioavailable Macrocycles and PROTACs
This article provides a comprehensive guide for researchers and drug development professionals exploring the beyond Rule of 5 (bRo5) chemical space.
Ligand-Based Virtual Screening: A 2025 Guide to Maximizing Enrichment Rates in Early Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on evaluating and optimizing ligand-based virtual screening (LBVS) enrichment rates.
Pharmacophore Elucidation Methods Compared: A Guide for Drug Discovery Scientists
This article provides a comprehensive comparison of pharmacophore elucidation methods, a cornerstone technique in modern computational drug discovery.
Assessing Scaffold Hopping Success Rates: From Foundational Principles to AI-Driven Discovery
This article provides a comprehensive assessment of scaffold hopping success rates in modern drug discovery, offering a critical resource for researchers and drug development professionals.
Validating Ligand-Based ADMET Predictions: A Practical Guide to Robust ML Models for Drug Discovery
Accurate prediction of Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties is crucial for reducing late-stage drug attrition.
2D vs 3D QSAR: A Comprehensive Comparison for Modern Drug Discovery
This article provides a thorough analytical comparison between 2D and 3D Quantitative Structure-Activity Relationship (QSAR) methodologies, addressing key considerations for researchers and drug development professionals.
Benchmarking Machine Learning for QSAR: A Practical Guide to Models, Metrics, and Modern Applications in Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on benchmarking machine learning algorithms for Quantitative Structure-Activity Relationship (QSAR) modeling.
Evaluating Molecular Similarity Metrics: A Comprehensive Guide for Cheminformatics and Drug Discovery
This article provides a comprehensive framework for evaluating molecular similarity metrics, a cornerstone of modern cheminformatics and drug discovery.
A Comprehensive Framework for Assessing Pharmacophore Model Performance in Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on evaluating pharmacophore model performance.
Ligand-Based vs. Structure-Based Virtual Screening: A Modern Guide for Drug Discovery
Virtual screening is a cornerstone of modern drug discovery, offering a cost-effective and efficient strategy to navigate vast chemical spaces.