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Combining Global and Local Measures for Structure-Based Druggability Predictions
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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FlexX‐Scan: Fast, structure‐based virtual screening
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TrixX: structure-based molecule indexing for large-scale virtual screening in sublinear time
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Druggability of human disease genes
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Progress and problems in the exploration of therapeutic targets
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Support vector machines approach for predicting druggable proteins: recent progress in its exploration and investigation of its usefulness
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NMR methods in fragment screening: theory and a comparison with other biophysical techniques
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Fragment screening to predict druggability (ligandability) and lead discovery success
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On measuring the distance between histograms
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Rediscovering the sweet spot in drug discovery
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Predicting protein druggability
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Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets
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Drug-like Density: A Method of Quantifying the “Bindability” of a Protein Target Based on a Very Large Set of Pockets and Drug-like Ligands from the Protein Data Bank
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Identifying and Characterizing Binding Sites and Assessing Druggability
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Characteristic Physical Properties and Structural Fragments of Marketed Oral Drugs
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The PDBbind Database: Collection of Binding Affinities for Protein−Ligand Complexes with Known Three-Dimensional Structures
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Druggability Indices for Protein Targets Derived from NMR-Based Screening Data
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Understanding and Predicting Druggability. A High-Throughput Method for Detection of Drug Binding Sites
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Structure-based maximal affinity model predicts small-molecule druggability
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Methods for the Prediction of Protein-Ligand Binding Sites for Structure-Based Drug Design and Virtual Ligand Screening.
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Design, synthesis, in vitro and in silico studies of novel 4-oxoquinoline ribonucleoside derivatives as HIV-1 reverse transcriptase inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2023.115236openalex-snapshot
Optically Activated MEK1/2 Inhibitors (Opti-MEKI) as Potential Antimelanoma Agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.117432openalex-snapshot
In silico modeling of targeted protein degradation
inferred← citeshttps://doi.org/10.1016/j.ejphar.2022.175396openalex-snapshot
Identification of novel F508del-CFTR traffic correctors among triazole derivatives
inferred← citeshttps://doi.org/10.1016/j.ejphar.2025.177829openalex-snapshot
Therapeutic potential of flavonoids against α-synuclein aggregation in Parkinson's Disease: Integrative in silico and in vitro analysis
inferred← citeshttps://doi.org/10.1016/j.ejphar.2026.178923openalex-snapshot
Downregulation of claudin-2 expression and chemoresistance by saquinavir in human lung adenocarcinoma cells
inferred← citeshttps://doi.org/10.1016/j.enzmictec.2017.07.004openalex-snapshot
Impact of orientation of carbohydrate binding modules family 22 and 6 on the catalytic activity of Thermotoga maritima xylanase XynB
inferred← citeshttps://doi.org/10.1016/j.fbio.2025.107242openalex-snapshot
Unraveling the molecular and metabolic mechanisms of Chinese yam in managing elevated uric acid: Insights from network pharmacology and in vitro experiments
inferred← citeshttps://doi.org/10.1016/j.foodchem.2021.130677openalex-snapshot
Prediction and evaluation of the 3D structure of Macadamia integrifolia antimicrobial protein 2 (MiAMP2) and its interaction with palmitoleic acid or oleic acid: An integrated computational approach
inferred← citeshttps://doi.org/10.1016/j.foodchem.2024.142230openalex-snapshot
The enhancement mechanisms of chondroitin sulfate on α-amylase activity: Exploring the interaction using in vitro and in silico studies
inferred← citeshttps://doi.org/10.1016/j.foodchem.2026.148261openalex-snapshot
Novel umami peptides from Cherry Valley duck meat extract: Identification, sensory characterization, and taste perception mechanism
inferred← citeshttps://doi.org/10.1016/j.foodres.2025.115926openalex-snapshot
Molecular mechanisms of Lycii Fructus (Goji berries) against xanthine dehydrogenase in hyperuricemia management: Integrating computational, metabolomic, and experimental approaches
inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e33761openalex-snapshot
The active components of Erzhi wan and their anti-Alzheimer's disease mechanisms determined by an integrative approach of network pharmacology, bioinformatics, molecular docking, and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2018.10.204openalex-snapshot
Characterization of cryptic allosteric site at IL-4Rα: New paradigm towards IL-4/IL-4R inhibition
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2019.01.040openalex-snapshot
Inhibitory effects of arylcoumarin derivatives on Bacteroides fragilis d‑lactate dehydrogenase
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2019.09.235openalex-snapshot
In-silico and in-vitro analysis of endocan interaction with statins
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2020.06.039openalex-snapshot
Exquisite binding interaction of 18β-Glycyrrhetinic acid with histone like DNA binding protein of Helicobacter pylori: A computational and experimental study
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2022.03.145openalex-snapshot
Interfering effects on the bioactivities of several key proteins of COVID-19/variants in diabetes by compounds from Lianqiao leaves: In silico and in vitro analyses
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.135070openalex-snapshot
Genome-wide identification of crustacyanin and function analysis of one isoform high-expression in carapace from Neocaridina denticulata sinensis
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2025.141872openalex-snapshot
Mechanism of influence of nattokinase terminal sequence on catalytic performance and molecular modification
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2025.142664openalex-snapshot
Activated effect of chondroitin sulfate on α-glucosidase: An in vitro and in silico approach
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2026.151496openalex-snapshot
Structure-based design of pyrazole derivatives targeting the human Cyclophilin D binding site
inferred← citeshttps://doi.org/10.1016/j.indcrop.2026.122653openalex-snapshot
Biologically active compounds of Shan yao: Molecular mechanisms and implications for gestational diabetes mellitus through network pharmacology and metabolic profiling
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100209openalex-snapshot
Repurposing FDA-approved drugs as multi-stage antimalarials: An in silico investigation
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100594openalex-snapshot
In silico drug discovery against emerging fungal pathogens: advances from virtual screening to molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.isci.2024.111425openalex-snapshot
Identification and development of TRPM4 antagonists to counteract neuronal excitotoxicity
inferred← citeshttps://doi.org/10.1016/j.jare.2022.03.006openalex-snapshot
A female-biased odorant receptor tuned to the lepidopteran sex pheromone in parasitoid Microplitis mediator guiding habitat of host insects
inferred← citeshttps://doi.org/10.1016/j.jbc.2023.105402openalex-snapshot
Posttranslational modification and heme cavity architecture of human eosinophil peroxidase—insights from first crystal structure and biochemical characterization
inferred← citeshttps://doi.org/10.1016/j.jbc.2024.105694openalex-snapshot
Klebicin E, a pore-forming bacteriocin of Klebsiella pneumoniae, exploits the porin OmpC and the Ton system for translocation
inferred← citeshttps://doi.org/10.1016/j.jbc.2025.110297openalex-snapshot
Crustacean methyl farnesoate–binding protein is an insect juvenile hormone–binding protein homolog that inhibits molting
inferred← citeshttps://doi.org/10.1016/j.jbiotec.2017.04.020openalex-snapshot
The BRENDA enzyme information system–From a database to an expert system
inferred← citeshttps://doi.org/10.1016/j.jbiotec.2017.06.004openalex-snapshot
From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library
inferred← citeshttps://doi.org/10.1016/j.jbiotec.2026.05.006openalex-snapshot
Enhancement of glutaminase production through protein design and host strain modification in Bacillus amyloliquefaciens
inferred← citeshttps://doi.org/10.1016/j.jff.2021.104818openalex-snapshot
Antihypertensive potential of sweet Ala-Ala dipeptide and its quantitation in dry-cured ham at different processing conditions
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2021.125118openalex-snapshot
Fungal enzymes for the degradation of polyethylene: Molecular docking simulation and biodegradation pathway proposal
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.04.010openalex-snapshot
Functional and structural characterization of the pentapeptide insertion of Theileria annulata lactate dehydrogenase by site-directed mutagenesis, comparative modeling and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.03.001openalex-snapshot
Polyurethanases: Three-dimensional structures and molecular dynamics simulations of enzymes that degrade polyurethane
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107758openalex-snapshot
An in-silico evaluation of COVID-19 main protease with clinically approved drugs
inferred← citeshttps://doi.org/10.1016/j.jmgm.2026.109325openalex-snapshot
Computational profiling of vernomenin from Vernonia amygdalina via network pharmacology and molecular modeling: a preliminary assessment for fever targeting
inferred← citeshttps://doi.org/10.1016/j.jsbmb.2020.105794openalex-snapshot
Bile acid biosynthesis in Smith-Lemli-Opitz syndrome bypassing cholesterol: Potential importance of pathway intermediates
inferred← citeshttps://doi.org/10.1016/j.jscs.2020.09.007openalex-snapshot
Aluminum chloride-functionalized silica gel synthesis as a catalyst for the preparation of biologically active oxazolidinethiones: Antioxidant and molecular docking studies
inferred← citeshttps://doi.org/10.1016/j.jtumed.2020.12.005openalex-snapshot
In-silico analysis of the inhibition of the SARS-CoV-2 main protease by some active compounds from selected African plants
inferred← citeshttps://doi.org/10.1016/j.micpath.2021.105266openalex-snapshot
Identification of docosahexaenoic and eicosapentaenoic acids multiple targets facing periodontopathogens
inferred← citeshttps://doi.org/10.1016/j.micpath.2025.107955openalex-snapshot
Insights of potential action with acyclovir analogs for the control of white spot syndrome virus (WSSV): Molecular dynamics and ecotoxicological analysis approach
inferred← citeshttps://doi.org/10.1016/j.molmet.2021.101201openalex-snapshot
Notum deacylates octanoylated ghrelin
inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.08.067openalex-snapshot
Cellulase enzyme: Homology modeling, binding site identification and molecular docking
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.129787openalex-snapshot
Design, synthesis, and biological evaluation of novel indanone-based hybrids as multifunctional cholinesterase inhibitors for Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.neo.2025.101253openalex-snapshot
Oral bioavailable ITRI-148 degrades androgen receptor variants and overcomes antiandrogen resistance in advanced prostate cancer
inferred← citeshttps://doi.org/10.1016/j.nexres.2025.100355openalex-snapshot
Aloperine-type alkaloids from Sophora alopecuroides as promising reverse transcriptase inhibitors for human and feline immunodeficiency viruses: Structure-based evaluation
inferred← citeshttps://doi.org/10.1016/j.pharmthera.2017.02.034openalex-snapshot
The impact of in silico screening in the discovery of novel and safer drug candidates
inferred← citeshttps://doi.org/10.1016/j.prerep.2024.100010openalex-snapshot
Network pharmacology, single gene survival analysis and molecular docking to study the mechanism of Sotetsuflavone in the treatment of pancreatic cancer
inferred← citeshttps://doi.org/10.1016/j.prmedi.2024.10.002openalex-snapshot
Unlocking precision medicine: Innovative strategies for druggable target identification and therapeutic enhancement
inferred← citeshttps://doi.org/10.1016/j.procbio.2022.05.020openalex-snapshot
Chemical modification of clay nanocomposites for the improvement of the catalytic properties of Lipase A from Candida antarctica
inferred← citeshttps://doi.org/10.1016/j.pscia.2025.100084openalex-snapshot
Phenol and chromone compounds for in silico inhibition of nsP2 and nsP3 of Chikungunya virus
inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102317openalex-snapshot
Role of structure-based drug design (SBDD) in the repurposing and discovery of anti-viral leads against Monkeypox virus disease
inferred← citeshttps://doi.org/10.1016/j.rechem.2026.103749openalex-snapshot
Comparative profiling of azadirachtin from Murraya koenigii, Azadirachta indica, and Curcuma longa: RP-HPLC analysis and mechanistic insights into ecdysone receptor molecular docking and dynamic studies
inferred← citeshttps://doi.org/10.1016/j.saa.2020.118114openalex-snapshot
Investigation on the interaction of heated soy proteins with anthocyanins from cornelian cherry fruits
inferred← citeshttps://doi.org/10.1016/j.sbi.2013.11.012openalex-snapshot
Binding site comparison for function prediction and pharmaceutical discovery
inferred← citeshttps://doi.org/10.1016/j.virol.2018.07.002openalex-snapshot
Molecular footprints of selective pressure in the neuraminidase gene of currently circulating human influenza subtypes and lineages
inferred← citeshttps://doi.org/10.1016/j.virol.2023.06.011openalex-snapshot
Structure-based virtual screening of ROCK1 inhibitors for the discovery of Enterovirus-A71 antivirals
inferred← citeshttps://doi.org/10.1016/j.ymthe.2026.04.062openalex-snapshot
Herbacetin as a novel therapeutic agent for pulmonary and renal fibrosis by targeting TGFBR2 for degradation
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.3c00371openalex-snapshot
In Vitro, In Vivo, and In Silico Analysis of Pyraclostrobin and Cyprodinil and Their Mixture Reveal New Targets and Signaling Mechanisms
inferred← citeshttps://doi.org/10.1021/acs.jafc.5c01709openalex-snapshot
Structural Basis and Recognition Mechanism of Host-Derived Volatiles by Olfactory Proteins in the Agricultural Pest Bactrocera correcta (Diptera: Tephritidae)
inferred← citeshttps://doi.org/10.1021/acs.jafc.5c11047openalex-snapshot
Intestinal Absorption of Dietary Astaxanthin Mediated by Cluster-Determinant 36 (CD36) Presents Stereoisomeric Selectivity In Vitro and In Vivo
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00204openalex-snapshot
Finding Druggable Sites in Proteins Using TACTICS
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00927openalex-snapshot
AroCageDB: A Web-Based Resource for Aromatic Cage Binding Sites and Their Intrinsic Ligands
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01400openalex-snapshot
Hic Sunt Dracones: Molecular Docking in Uncharted Territories with Structures from AlphaFold2 and RoseTTAfold
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00301openalex-snapshot
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00336openalex-snapshot
Binding Site Detection Remastered: Enabling Fast, Robust, and Reliable Binding Site Detection and Descriptor Calculation with DoGSite3
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01068openalex-snapshot
Molecular Dynamics Simulations of the Human Ecto-5′-Nucleotidase (h-ecto-5′-NT, CD73): Insights into Protein Flexibility and Binding Site Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00103openalex-snapshot
AlphaSpace: Fragment-Centric Topographical Mapping To Target Protein–Protein Interaction Interfaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00627openalex-snapshot
Identification and Visualization of Kinase-Specific Subpockets
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01576openalex-snapshot
Impact of Protein Conformational Diversity on Structure-Based Prediction of Druggability
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02753openalex-snapshot
A Hydrophobic Cluster Modulates Long-Range Allostery in the TRMT2A RNA Recognition Motif
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00561openalex-snapshot
Index-Based Searching of Interaction Patterns in Large Collections of Protein–Ligand Interfaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01350openalex-snapshot
Ensemble-Based Reconstruction and Prioritization of Binding Sites in Influenza A Nucleoprotein
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00329openalex-snapshot
Novel Consensus Docking Strategy to Improve Ligand Pose Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00332openalex-snapshot
D3Pockets: A Method and Web Server for Systematic Analysis of Protein Pocket Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01185openalex-snapshot
Druggability Assessment in TRAPP Using Machine Learning Approaches
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01209openalex-snapshot
PlayMolecule CrypticScout: Predicting Protein Cryptic Sites Using Mixed-Solvent Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c01306openalex-snapshot
SiteFerret: Beyond Simple Pocket Identification in Proteins
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00476openalex-snapshot
Subpocket-Based Analysis Approach for the Protein Pocket Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c01046openalex-snapshot
Searching Geometric Patterns in Protein Binding Sites and Their Application to Data Mining in Protein Kinase Structures
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00813openalex-snapshot
Magnet for the Needle in Haystack: “Crystal Structure First” Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c01681openalex-snapshot
Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening
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