Pharmacophore modeling: advances and pitfalls [PDF]
Frontiers in Molecular BiosciencesPharmacophore modeling has evolved from a static conceptual framework into a central computational tool in modern drug discovery. Recent advances include multi-pharmacophore strategies that better capture ligand diversity and target flexibility, as well ...
Mahmoud Y. Elsaka +8 more
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Pharmacophore Modeling in Drug Discovery: Methodology and Current Status
Journal of the Turkish Chemical Society, Section A: Chemistry, 2021 A pharmacophore describes the framework of molecular features that are vital for the biological activity of a compound. Pharmacophore models are built by using the structural information about the active ligands or targets.
Muhammed Tilahun MUHAMMED +1 more
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Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures
Molecules, 2018 Pharmacophore modeling is a widely used strategy for finding new hit molecules. Since not all protein targets have available 3D structures, ligand-based approaches are still useful. Currently, there are just a few free ligand-based pharmacophore modeling
Alina Kutlushina +3 more
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Correction: Pharmacophore modeling, docking and the integrated use of a ligand- and structure-based virtual screening approach for novel DNA gyrase inhibitors: synthetic and biological evaluation studies [PDF]
RSC AdvancesCorrection for ‘Pharmacophore modeling, docking and the integrated use of a ligand- and structure-based virtual screening approach for novel DNA gyrase inhibitors: synthetic and biological evaluation studies’ by Deepti Mathpal et al., RSC Adv., 2021, 11,
Deepti Mathpal +12 more
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Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces
Molecules, 2018 Pharmacophore models are an accurate and minimal tridimensional abstraction of intermolecular interactions between chemical structures, usually derived from a group of molecules or from a ligand-target complex.
Jérémie Mortier +2 more
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Pharmacophore modeling and QSAR analysis of anti-HBV flavonols. [PDF]
PLoS ONEDue to its global burden, Targeting Hepatitis B virus (HBV) infection in humans is crucial. Herbal medicine has long been significant, with flavonoids demonstrating promising results.
Basireh Baei +4 more
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Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies [PDF]
BMC ChemistryVEGFR2 and FAK signaling pathways are interconnected and have synergistic effects on tumor angiogenesis, growth, and metastasis. Thus, instead of the conventional targeting of each of these proteins individually with a specific inhibitor, the present ...
Marwa A. Fouad +5 more
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Mind the Gap—Deciphering GPCR Pharmacology Using 3D Pharmacophores and Artificial Intelligence
Pharmaceuticals, 2022 G protein-coupled receptors (GPCRs) are amongst the most pharmaceutically relevant and well-studied protein targets, yet unanswered questions in the field leave significant gaps in our understanding of their nuanced structure and function.
Theresa Noonan +8 more
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DrugOn: a fully integrated pharmacophore modeling and structure optimization toolkit [PDF]
PeerJ, 2015 During the past few years, pharmacophore modeling has become one of the key components in computer-aided drug design and in modern drug discovery.
Dimitrios Vlachakis +4 more
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In silico identification and biochemical validation of plausible molecular targets of 4-thiazolidinone derivative Les-3833 as a potential anticancer agent [PDF]
The Ukrainian Biochemical Journal, 2021 Synthetic 4-thiazolidinone derivatives have a broad range of pharmacologic activities. Thus, 4-thiazolidinones are being investigated to create new molecules and develop active pharmaceutical substances for anticancer treatment. In our previous study, we
L. Kоbylinska +4 more
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