ArticleMolecules (Basel, Switzerland)2018
Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces.
Article in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Novel cyclic heptapeptides as potential therapeutics against methicillin-resistant Staphylococcus aureus infections.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- CACHE Challenge #1: Docking with GNINA Is All You Need.Journal of chemical information and modeling · 2024Article
- Watermelon: setup and validation of anJournal of enzyme inhibition and medicinal chemistry · 2024Article
- Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method.Journal of chemical information and modeling · 2023Article
- Article
- Dehydrovomifoliol Alleviates Nonalcoholic Fatty Liver DiseaseEvidence-based complementary and alternative medicine : eCAM · 2023Article
- New Drug Design Avenues Targeting Alzheimer's Disease by Pharmacoinformatics-Aided Tools.Pharmaceutics · 2022Review
- Incorporating Target-Specific Pharmacophoric Information into Deep Generative Models for Fragment Elaboration.Journal of chemical information and modeling · 2022Review
- Solvent accessibility of E1α and E1β residues with known missense mutations causing pyruvate dehydrogenase complex (PDC) deficiency: Impact on PDC-E1 structure and function.Journal of inherited metabolic disease · 2022Article
- Structure based Drug Designing Approaches in SARS-CoV-2 Spike Inhibitor Design.Current topics in medicinal chemistry · 2022Review
- Recent Advances in In Silico Target Fishing.Molecules (Basel, Switzerland) · 2021Review
- Applications of the Pharmacophore Concept in Natural Product inspired Drug Design.Molecular informatics · 2020Review
- Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles.Journal of computer-aided molecular design · 2020Article
- In silico discovery and biological validation of ligands of FAD synthase, a promising new antimicrobial target.PLoS computational biology · 2020Article
- Molecular Modeling in Drug Design.Molecules (Basel, Switzerland) · 2019Article
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Authors and funding
3 authors.
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Abstract
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. Only a limited amount of solutions exists to model comprehensive pharmacophores using the information of a particular target structure without knowledge of any binding ligand. In this work, an automated and customable tool for truly target-focused (T²F) pharmacophore modeling is introduced. Key molecular interaction fields of a macromolecular structure are calculated using the AutoGRID energy functions. The most relevant points are selected by a newly developed filtering cascade and clustered to pharmacophore features with a density-based algorithm. Using five different protein classes, the ability of this method to identify essential pharmacophore features was compared to structure-based pharmacophores derived from ligand-target interactions. This method represents an extremely valuable instrument for drug design in a situation of scarce ligand information available, but also in the case of underexplored therapeutic targets, as well as to investigate protein allosteric pockets and protein-protein interactions.
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