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Updated: Mar 27, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
Published on: September 26, 2025
Agent-Based Modeling in Systems Pharmacology
J Cosgrove1, J Butler1, K Alden2
1York Computational Immunology LabUniversity of YorkYorkUK; Centre for Immunology and InfectionUniversity of YorkYorkUK; Department of ElectronicsUniversity of YorkYorkUK.
None:
Modeling and simulation (M&S) techniques provide a platform for knowledge integration and hypothesis testing to gain insights into biological systems that would not be possible a priori. Agent-based modeling (ABM) is an M&S technique that focuses on describing individual components rather than homogenous populations. This tutorial introduces ABM to systems pharmacologists, using relevant case studies to highlight how ABM-specific strengths have yielded success in the area of preclinical mechanistic modeling.
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