Related Experiment Video
Updated: May 2, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
Published on: September 26, 2025
Fuzzy matched pairs: a means to determine the pharmacophore impact on molecular interaction
1Department of Lead Identification and Optimization Support, Boehringer-Ingelheim Pharma GmbH & Co. KG , Birkendorferstrasse 65, 88397 Biberach an der Riss, Germany.
Abstract:
Within this work, a methodological extension of the matched molecular pair analysis is presented. The method is based on a pharmacophore retyping of the molecular graph and a consecutive matched molecular pair analysis. The features of the new methodology are exemplified using a large data set on CYP inhibition. We show that Fuzzy Matched Pairs can be used to extract activity and selectivity determining pharmacophoric features. Based on the fuzzy pharmacophore description, the method clusters molecular transfers and offers new opportunities for the combination of data from different sources, namely public and industry datasets.
More Related Videos
08:31Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
Published on: December 1, 2020
14:34A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English
Published on: April 3, 2026
Related Concept Videos
Protein-protein Interfaces
Quantitative Aspects of Drug-Receptor Interaction
Pharmacokinetic–Pharmacodynamic Relationship: Problems
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
Drug-Receptor Interactions
Several parameters, such as the drug's affinity for its receptor and its efficacy, which is its ability to activate the receptor, determine the drug's effect on the tissue....
Pharmacodynamic Models: Direct Effect Model and Indirect Response Model