Research Articles
Ensemble Pharmacophore Modeling: A Flexible Approach for Targeting Dynamic Binding Sites in Drug Discovery
This article provides a comprehensive overview of ensemble pharmacophore modeling, a powerful computational strategy that addresses the challenge of protein flexibility in structure-based drug design.
Structure-Based Pharmacophore Modeling in Discovery Studio: A Comprehensive Guide for Drug Discovery
This article provides a comprehensive guide to structure-based pharmacophore generation using BIOVIA Discovery Studio, a leading software platform in computer-aided drug design.
Exclusion Volumes in Pharmacophore Modeling: A Guide to Enhancing Virtual Screening Accuracy
This article provides a comprehensive overview of exclusion volumes, the critical steric constraints in pharmacophore modeling that represent regions of space forbidden to ligands due to the physical presence of...
A Comprehensive Guide to Building and Validating Pharmacophore Models for Virtual Screening in Drug Discovery
This article provides a detailed, step-by-step guide for researchers and drug development professionals on constructing, applying, and validating pharmacophore models for virtual screening.
Pharmacophore Modeling and Virtual Screening: A Comprehensive Guide for Modern Drug Discovery
This article provides a thorough exploration of pharmacophore modeling and virtual screening, essential computational techniques in contemporary drug discovery.
Beyond the Crystal: Evaluating AlphaFold's Predictive Power in Cancer Drug Target Identification
This article provides a critical evaluation of AlphaFold-predicted protein structures against experimental crystallographic data for cancer drug targets.
Validating Pharmacophore Models with Known Cancer Drugs: A Guide to Robustness and Predictive Power
This article provides a comprehensive guide for researchers and drug development professionals on the critical process of validating pharmacophore models in anti-cancer drug discovery.
Comparative Binding Affinity Prediction for VEGFR-2 Inhibitors: Integrating Computational Models and Experimental Validation
This article provides a comprehensive analysis of computational methodologies for predicting the binding affinity of Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2) inhibitors, a critical target in anti-angiogenic cancer therapy.
Cross-Validation of QSAR Models for Cancer Cell Lines: A Foundational Guide from Development to Clinical Application
This article provides a comprehensive resource for researchers and drug development professionals on the critical role of cross-validation in Quantitative Structure-Activity Relationship (QSAR) modeling for anticancer drug discovery.
Structure-Based vs Ligand-Based Drug Design in Oncology: A Comprehensive Guide for Researchers
This article provides a comprehensive comparison of structure-based and ligand-based drug design methodologies, focusing on their applications, challenges, and synergistic potential in oncology.