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Protein–Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Structure‐Based Approaches to Target Fishing and Ligand Profiling
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Off-Target Networks Derived from Ligand Set Similarity
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Ligand-Based Approaches to In Silico Pharmacology
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Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search
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Pharmacophore modeling and parallel screening for PPAR ligands
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Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function
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Molecule-pharmacophore superpositioning and pattern matching in computational drug design
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LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters
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One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space
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CSAR Scoring Challenge Reveals the Need for New Concepts in Estimating Protein–Ligand Binding Affinity
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Computational Screening for Active Compounds Targeting Protein Sequences: Methodology and Experimental Validation
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Alignment-Free Ultra-High-Throughput Comparison of Druggable Protein−Ligand Binding Sites
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Discovery of Anti-Hypertensive Oligopeptides from Adlay Based on In Silico Proteolysis and Virtual Screening
inferred← citeshttps://doi.org/10.3390/ijms251910406openalex-snapshot
Nobiletin, as a Novel PDE4B Inhibitor, Alleviates Asthma Symptoms by Activating the cAMP-PKA-CREB Signaling Pathway
inferred← citeshttps://doi.org/10.3390/ijms27177684openalex-snapshot
Identification of Potential SARS-CoV-2 Main Protease (MPro) Inhibitors Through Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Approaches
inferred← citeshttps://doi.org/10.3390/molecules23112824openalex-snapshot
Novel Transforming Growth Factor-Beta Receptor 1 Antagonists through a Pharmacophore-Based Virtual Screening Approach
inferred← citeshttps://doi.org/10.3390/molecules25061307openalex-snapshot
Synthesis, Characterization, and Biological Evaluation of Novel 7-Oxo-7H-thiazolo[3,2-b]-1,2,4-triazine-2-carboxylic Acid Derivatives
inferred← citeshttps://doi.org/10.3390/molecules25204723openalex-snapshot
Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches
inferred← citeshttps://doi.org/10.3390/molecules26082114openalex-snapshot
Identification of Flavonoids as Putative ROS-1 Kinase Inhibitors Using Pharmacophore Modeling for NSCLC Therapeutics
inferred← citeshttps://doi.org/10.3390/ph18091303openalex-snapshot
Discovery of a Promising Hydroxyamino-Piperidine HDAC6 Inhibitor via Integrated Virtual Screening and Experimental Validation in Multiple Myeloma
inferred← citeshttps://doi.org/10.3390/pharmaceutics15010083openalex-snapshot
Drug Repurposing at the Interface of Melanoma Immunotherapy and Autoimmune Disease
inferred← citeshttps://doi.org/10.3923/jms.2013.621.634openalex-snapshot
Modification of Kampmann A5 as Potential Fusion Inhibitor of Dengue Virus using Molecular Docking and Molecular Dynamics Approach
inferred← citeshttps://doi.org/10.4103/mgmj.mgmj_245_23openalex-snapshot
Bioavailability predictions, pharmacokinetics and drug-likeness of bioactive compounds from Andrographis paniculata using Swiss ADME
inferred← citeshttps://doi.org/10.4155/9781909453012openalex-snapshot
In Silico Drug Discovery and Design
inferred← citeshttps://doi.org/10.4155/ebo.13.417openalex-snapshot
Computational methods for drug target profiling and polypharmacology
inferred← citeshttps://doi.org/10.4155/fmc.14.135openalex-snapshot
What is the Potential of Structure-Based Target Prediction Methods?
inferred← citeshttps://doi.org/10.51642/ppmj.v34i03.557openalex-snapshot
COMPARATIVE EVALUATION OF PROTEIN AND LIGAND-BASED DOCKING PROTOCOLS THROUGH PROTEIN PHOSPHATASE SLINGSHOT HOMOLOG 2 COMPLEX
inferred← citeshttps://doi.org/10.70675/c9cacc57zdf38z489bzacf8z0d5ecf73c80copenalex-snapshot
Development of new virtual screening methods and novel unbiased benchmarking data sets
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