Methods
Published on 14 Dec 2020
Hierarchical Graph Representation of Pharmacophore Models
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2020.599059
- 6,461 views
- 3 citations
16 articles related to "Pharmacophore Models"
Articles
Original Research
Published on 16 Apr 2024
Integration of the Butina algorithm and ensemble learning strategies for the advancement of a pharmacophore ligand-based model: an in silico investigation of apelin agonists
in Medicinal and Pharmaceutical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2024.1382319
- 4,031 views
- 2 citations
Original Research
Published on 21 Apr 2022
Identification of Potent and Selective JAK1 Lead Compounds Through Ligand-Based Drug Design Approaches
in Experimental Pharmacology and Drug Discovery
Frontiers in Pharmacology
doi 10.3389/fphar.2022.837369
- 6,292 views
- 29 citations
Original Research
Published on 04 Mar 2021
The Discovery of Novel BCR-ABL Tyrosine Kinase Inhibitors Using a Pharmacophore Modeling and Virtual Screening Approach
in Molecular and Cellular Oncology
Frontiers in Cell and Developmental Biology
doi 10.3389/fcell.2021.649434
- 13,184 views
- 17 citations
Mini Review
Published on 07 Jan 2026
Pharmacophore modeling: advances and pitfalls
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2025.1760982
- 1,549 views
Original Research
Published on 02 Dec 2020
Hybrid Dynamic Pharmacophore Models as Effective Tools to Identify Novel Chemotypes for Anti-TB Inhibitor Design: A Case Study With Mtb-DapB
in Medicinal and Pharmaceutical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2020.596412
- 5,302 views
- 8 citations
Original Research
Published on 18 Jun 2025
Structure-based discovery and experimental validation of HIT101481851 as a potential PKMYT1 inhibitor for pancreatic cancer
in Experimental Pharmacology and Drug Discovery
Frontiers in Pharmacology
doi 10.3389/fphar.2025.1605741
- 2,516 views
Original Research
Published on 19 Dec 2017
Pharmacophore Modeling and in Silico/in Vitro Screening for Human Cytochrome P450 11B1 and Cytochrome P450 11B2 Inhibitors
in Medicinal and Pharmaceutical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2017.00104
- 11,711 views
- 21 citations
Original Research
Published on 19 Sep 2018
Experimentally Validated Pharmacoinformatics Approach to Predict hERG Inhibition Potential of New Chemical Entities
in Experimental Pharmacology and Drug Discovery
Frontiers in Pharmacology
doi 10.3389/fphar.2018.01035
- 15,978 views
- 46 citations
Original Research
Published on 02 Jul 2018
In Silico Workflow for the Discovery of Natural Products Activating the G Protein-Coupled Bile Acid Receptor 1
in Medicinal and Pharmaceutical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2018.00242
- 5,720 views
- 20 citations
Original Research
Published on 02 Oct 2025
Computational insights into novel inhibitors: virtual screening of small molecules against human carbonic anhydrase II
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1627793
- 16,537 views
Original Research
Published on 04 Feb 2025
dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2025.1479763
- 5,210 views
- 4 citations
Original Research
Published on 02 Aug 2021
Non-Extensive Fragmentation of Natural Products and Pharmacophore-Based Virtual Screening as a Practical Approach to Identify Novel Promising Chemical Scaffolds
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2021.700802
- 4,586 views
- 2 citations
Original Research
Published on 07 Mar 2024
Revealing innovative JAK1 and JAK3 inhibitors: a comprehensive study utilizing QSAR, 3D-Pharmacophore screening, molecular docking, molecular dynamics, and MM/GBSA analyses
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2024.1348277
- 8,370 views
- 12 citations
Original Research
Published on 31 May 2019
A New Pharmacophore Model for the Design of Sigma-1 Ligands Validated on a Large Experimental Dataset
in Experimental Pharmacology and Drug Discovery
Frontiers in Pharmacology
doi 10.3389/fphar.2019.00519
- 10,522 views
- 48 citations
Original Research
Published on 30 Jan 2026
Molecular features of prenylated (iso)flavonoids from Fabaceae in relation to their potential NorA inhibition in Staphylococcus aureus
in Pharmacology of Infectious Diseases
Frontiers in Pharmacology
doi 10.3389/fphar.2025.1715533
- 686 views