Technology and Code
Published on 08 Sep 2025
PharmacoForge: pharmacophore generation with diffusion models
in Drug Discovery in Bioinformatics
Frontiers in Bioinformatics
doi 10.3389/fbinf.2025.1628800
- 1,425 views
122 articles related to "Pharmacophore"
Articles
Original Research
Published on 17 Dec 2018
An Improved Receptor-Based Pharmacophore Generation Algorithm Guided by Atomic Chemical Characteristics and Hybridization Types
in Experimental Pharmacology and Drug Discovery
Frontiers in Pharmacology
doi 10.3389/fphar.2018.01463
- 10,518 views
- 11 citations
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
- 3,300 views
- 1 citation
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
- 5,547 views
- 23 citations
Original Research
Published on 04 Aug 2020
Thiol-ene Enabled Chemical Synthesis of Truncated S-Lipidated Teixobactin Analogs
in Chemical Biology
Frontiers in Chemistry
doi 10.3389/fchem.2020.00568
- 4,199 views
- 8 citations
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
- 5,839 views
- 3 citations
Original Research
Published on 06 Jan 2023
Ligand and structure-based approaches for the exploration of structure–activity relationships of fusidic acid derivatives as antibacterial agents
in Medicinal and Pharmaceutical Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1094841
- 3,823 views
- 3 citations
Perspective
Published on 22 Jul 2021
Ligand Binding Domain of Estrogen Receptor Alpha Preserve a Conserved Structural Architecture Similar to Bacterial Taxis Receptors
in Chemical Ecology
Frontiers in Ecology and Evolution
doi 10.3389/fevo.2021.681913
- 5,703 views
- 2 citations
Original Research
Published on 02 Mar 2022
Investigative on the Molecular Mechanism of Licorice Flavonoids Anti-Melanoma by Network Pharmacology, 3D/2D-QSAR, Molecular Docking, and Molecular Dynamics Simulation
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.843970
- 5,312 views
- 19 citations
Original Research
Published on 23 Jan 2025
Linking machine learning and biophysical structural features in drug discovery
in Biological Modeling and Simulation
Frontiers in Molecular Biosciences
doi 10.3389/fmolb.2024.1305272
- 2,632 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
- 11,153 views
- 20 citations
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
- 4,340 views
- 3 citations
Original Research
Published on 26 Sep 2022
In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus
in Experimental Pharmacology and Drug Discovery
Frontiers in Pharmacology
doi 10.3389/fphar.2022.1004255
- 3,837 views
- 7 citations
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
- 4,999 views
- 6 citations
Original Research
Published on 09 Jan 2023
Study on the molecular mechanism of anti-liver cancer effect of Evodiae fructus by network pharmacology and QSAR model
in Theoretical and Computational Chemistry
Frontiers in Chemistry
doi 10.3389/fchem.2022.1060500
- 5,395 views
- 11 citations
Original Research
Published on 10 Jan 2017
Mechanistic Insights into the Binding of Class IIa HDAC Inhibitors toward Spinocerebellar Ataxia Type-2: A 3D-QSAR and Pharmacophore Modeling Approach
in Neuropharmacology
Frontiers in Neuroscience
doi 10.3389/fnins.2016.00606
- 5,291 views
- 15 citations