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Updated: Jun 2, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
Published on: September 26, 2025
Pharmacophore modeling methods in focused library selection - applications in the context of a new classification
Tien T T Luu1, Noj Malcolm, Katalin Nadassy
1Accelrys, 334 Cambridge Science Park, Cambridge CB4 0WN, UK. tien.luu@accelrys.com
Abstract:
A pharmacophore is a model which represents the key physico-chemical interactions that mediate biological activity. There is a long history of using pharmacophore modeling methods to select subsets of compounds, focused towards a specific target of interest. This paper will review existing computational methods for deriving and comparing pharmacophore models. We outline a new classification of pharmacophore methods based on the abstraction of the underlying chemical interactions which embody a pharmacophore, and the methods available to quantitatively compare them. Within the context of this classification, example studies, using specific pharmacophore modeling methods for focused library selection, will be discussed.
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