Research Articles
MM/PBSA and MM/GBSA in Drug Discovery: A Comprehensive Guide to Binding Affinity Calculation
Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) and Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) are popular end-point methods for estimating ligand-binding affinities, occupying a crucial middle ground between fast but less accurate...
Pharmacophore Modeling for Estrogen Receptor Alpha Inhibitors: From Foundational Concepts to AI-Driven Discovery
This article provides a comprehensive exploration of pharmacophore modeling as a pivotal computational strategy for identifying and optimizing Estrogen Receptor Alpha (ERα) inhibitors, a critical therapeutic target in hormone receptor-positive...
Revolutionizing Cancer Target Discovery: A Practical Guide to AlphaFold2 and AlphaFold3 for Structural Prediction
This article provides a comprehensive overview of the transformative impact of AlphaFold2 and AlphaFold3 on cancer target identification and drug discovery.
AI-Enhanced QSAR Modeling for Anticancer Drug Discovery: From Machine Learning to Clinical Translation
This article provides a comprehensive exploration of Quantitative Structure-Activity Relationship (QSAR) modeling techniques for predicting anticancer activity, tailored for researchers, scientists, and drug development professionals.
A Comprehensive Guide to Molecular Dynamics Simulation Setup for Protein-Ligand Complexes
This article provides a comprehensive guide to setting up and running molecular dynamics (MD) simulations for protein-ligand complexes, a critical technique in structural biology and drug discovery.
A Modern Virtual Screening Workflow for Oncology Drug Discovery: From AI-Acceleration to Clinical Translation
This article provides a comprehensive overview of the contemporary virtual screening (VS) workflow tailored for identifying novel oncology drug candidates.
Computational Design of Kinase Inhibitors: Advanced Molecular Docking Protocols for Cancer Drug Discovery
This article provides a comprehensive guide for researchers and drug development professionals on applying molecular docking protocols to discover and optimize kinase inhibitors for cancer therapy.
Molecular Docking in Cancer Research: A Comprehensive Guide to Target Discovery and Drug Design
This article provides a comprehensive overview of molecular docking's transformative role in modern cancer research and drug discovery.
Molecular Dynamics Simulations in Cancer Drug Discovery: A Comprehensive Guide from Theory to Clinical Application
This article provides a comprehensive overview of Molecular Dynamics (MD) simulations and their transformative role in cancer research and drug development.
How Computer-Aided Drug Design is Accelerating the Anticancer Drug Discovery Timeline
This article explores the transformative role of Computer-Aided Drug Design (CADD) in expediting the development of novel anticancer therapies.