On the public citation graph

DOCKTITE—A Highly Versatile Step-by-Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment

https://doi.org/10.1021/ci500681r
0 signed · 231 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<490::aid-jcc1>3.0.co;2-popenalex-snapshot
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
inferredcites →https://doi.org/10.1002/jcc.20933openalex-snapshot
The generalized Born/volume integral implicit solvent model: Estimation of the free energy of hydration using London dispersion instead of atomic surface area
inferredcites →https://doi.org/10.1002/jcc.21256openalex-snapshot
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
inferredcites →https://doi.org/10.1002/jcc.23136openalex-snapshot
CovalentDock: Automated covalent docking with parameterized covalent linkage energy estimation and molecular geometry constraints
inferredcites →https://doi.org/10.1002/prot.22234openalex-snapshot
Protonate3D: Assignment of ionization states and hydrogen coordinates to macromolecular structures
inferredcites →https://doi.org/10.1002/wcms.1121openalex-snapshot
An overview of the Amber biomolecular simulation package
inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot
Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
inferredcites →https://doi.org/10.1007/bf00124456openalex-snapshot
MAB, a generally applicable molecular force field for structure modelling in medicinal chemistry
inferredcites →https://doi.org/10.1016/j.bmcl.2013.10.003openalex-snapshot
Drug discovery considerations in the development of covalent inhibitors
inferredcites →https://doi.org/10.1016/j.chembiol.2012.01.003openalex-snapshot
Proteasome Inhibitors: An Expanding Army Attacking a Unique Target
inferredcites →https://doi.org/10.1016/j.ejmech.2013.03.032openalex-snapshot
Development of peptidomimetic boronates as proteasome inhibitors
inferredcites →https://doi.org/10.1016/s1359-6446(04)03069-7openalex-snapshot
Ligand efficiency: a useful metric for lead selection
inferredcites →https://doi.org/10.1021/ci100214aopenalex-snapshot
Rapid Context-Dependent Ligand Desolvation in Molecular Docking
inferredcites →https://doi.org/10.1021/ci200274qopenalex-snapshot
DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes
inferredcites →https://doi.org/10.1021/ci500118sopenalex-snapshot
Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring
inferredcites →https://doi.org/10.1021/cr010182vopenalex-snapshot
Irreversible Inhibitors of Serine, Cysteine, and Threonine Proteases
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm058289oopenalex-snapshot
Optimization of Subsite Binding to the β5 Subunit of the Human 20S Proteasome Using Vinyl Sulfones and 2-Keto-1,3,4-oxadiazoles: Syntheses and Cellular Properties of Potent, Selective Proteasome Inhibitors
inferredcites →https://doi.org/10.1021/jm300434zopenalex-snapshot
Molecular Mechanisms of Acquired Proteasome Inhibitor Resistance
inferredcites →https://doi.org/10.1021/jm3013932openalex-snapshot
Docking-Based Virtual Screening of Covalently Binding Ligands: An Orthogonal Lead Discovery Approach
inferredcites →https://doi.org/10.1021/jm3016987openalex-snapshot
Incorporation of Non-natural Amino Acids Improves Cell Permeability and Potency of Specific Inhibitors of Proteasome Trypsin-like Sites
inferredcites →https://doi.org/10.1021/jm4002007openalex-snapshot
Dimerized Linear Mimics of a Natural Cyclopeptide (TMC-95A) Are Potent Noncovalent Inhibitors of the Eukaryotic 20S Proteasome
inferredcites →https://doi.org/10.1021/jm9015685openalex-snapshot
Incorporation of Fluorinated Phenylalanine Generates Highly Specific Inhibitor of Proteasome’s Chymotrypsin-like Sites
inferredcites →https://doi.org/10.1038/nchembio.1666openalex-snapshot
Covalent docking of large libraries for the discovery of chemical probes
inferredcites →https://doi.org/10.1038/nchembio866openalex-snapshot
Structure-guided development of affinity probes for tyrosine kinases using chemical genetics
inferredcites →https://doi.org/10.1093/bioinformatics/18.1.130openalex-snapshot
The Binding Database: data management and interface design
inferredcites →https://doi.org/10.1093/nar/28.1.235openalex-snapshot
The Protein Data Bank
inferredcites →https://doi.org/10.1093/nar/gkl999openalex-snapshot
BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
inferredcites →https://doi.org/10.2174/156802608786786624openalex-snapshot
Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/0471266949.bmc141.pub2openalex-snapshot
Structure‐Based Drug Design
inferred← citeshttps://doi.org/10.1002/aoc.7367openalex-snapshot
Structural versatility in nickel (II) complexes of a hydrazone ligand based on alloxan: Preparation, spectroscopic, DFT, anticancer, and molecular docking studies
inferred← citeshttps://doi.org/10.1002/aoc.7486openalex-snapshot
Innovation of some novel complexes based on 1‐(4‐nitrophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methanol ligand: Synthesis, structural elucidation DFT calculation and pharmaceutical studies
inferred← citeshttps://doi.org/10.1002/aoc.7634openalex-snapshot
Preparation, physicochemical, anticancer, and theoretical studies of mono‐ and bi‐nuclear Ni(II), Co(II), and Cd(II) complexes containing chromone moiety
inferred← citeshttps://doi.org/10.1002/ardp.201900309openalex-snapshot
Synthesis, in‐vitro and in‐silico study of novel thiazoles as potent antibacterial agents and MurB inhibitors
inferred← citeshttps://doi.org/10.1002/chem.202203958openalex-snapshot
Development of Potent and Highly Selective Epoxyketone‐Based Plasmodium Proteasome Inhibitors
inferred← citeshttps://doi.org/10.1002/cmdc.201900078openalex-snapshot
DUckCov: a Dynamic Undocking‐Based Virtual Screening Protocol for Covalent Binders
inferred← citeshttps://doi.org/10.1002/cmdc.201900472openalex-snapshot
Cell‐Based Optimization of Covalent Reversible Ketoamide Inhibitors Bridging the Unprimed to the Primed Site of the Proteasome β5 Subunit
inferred← citeshttps://doi.org/10.1002/jcc.25080openalex-snapshot
Prediction of the interaction of metallic moieties with proteins: An update for protein‐ligand docking techniques
inferred← citeshttps://doi.org/10.1002/jhet.3789openalex-snapshot
Efficient synthesis and molecular docking of novel antibacterial pyrimidines and their related fused heterocyclic derivatives
inferred← citeshttps://doi.org/10.1002/jhet.4752openalex-snapshot
An operationally simple, one‐pot, convenient synthesis, and in vitro anti‐inflammatory activity of some new spirotriazolotriazine derivatives
inferred← citeshttps://doi.org/10.1002/med.21886openalex-snapshot
Targeting key proteins involved in transcriptional regulation for cancer therapy: Current strategies and future prospective
inferred← citeshttps://doi.org/10.1002/minf.201800062openalex-snapshot
Docking of Covalent Ligands: Challenges and Approaches
inferred← citeshttps://doi.org/10.1002/mog2.56openalex-snapshot
Development of covalent inhibitors: Principle, design, and application in cancer
inferred← citeshttps://doi.org/10.1002/pro.2733openalex-snapshot
Covalent docking using autodock: Two‐point attractor and flexible side chain methods
inferred← citeshttps://doi.org/10.1002/slct.202001208openalex-snapshot
Novel Nicotinonitriles and Thieno[2,3‐ b ]pyridines as Potent Biofilm and COX‐2 Inhibitors: Synthesis, In Vitro and In Silico Studies
inferred← citeshttps://doi.org/10.1002/wcms.1226openalex-snapshot
Modeling of ribonucleic acid–ligand interactions
inferred← citeshttps://doi.org/10.1002/wcms.70062openalex-snapshot
Accelerating Covalent Drug Discovery: Recent Advances in Covalent Docking Tools
inferred← citeshttps://doi.org/10.1007/978-3-031-78736-2_12openalex-snapshot
Machine Learning Tools and Web Services for Materials Science Modeling
inferred← citeshttps://doi.org/10.1007/978-981-16-0267-2_11openalex-snapshot
Covalent Antiviral Agents
inferred← citeshttps://doi.org/10.1007/s00344-021-10425-zopenalex-snapshot
Design, Synthesis and Gibberellin-Like Activity of Novel 1-Substituted 3-[3-(Trifluoromethyl)phenyl]thiourea Derivatives
inferred← citeshttps://doi.org/10.1007/s10008-021-05085-8openalex-snapshot
Effective detection of tyrosinase by Keggin-type polyoxometalate-based electrochemical sensor
inferred← citeshttps://doi.org/10.1007/s10142-023-01179-wopenalex-snapshot
Exploring and targeting potential druggable antimicrobial resistance targets ArgS, SecY, and MurA in Staphylococcus sciuri with TCM inhibitors through a subtractive genomics strategy
inferred← citeshttps://doi.org/10.1007/s10876-025-02964-2openalex-snapshot
Computational Modeling of Silver Nanoparticles and their Applications: Bridging Simulation and Experiment
inferred← citeshttps://doi.org/10.1007/s10930-017-9736-8openalex-snapshot
Road Map for the Structure-Based Design of Selective Covalent HCV NS3/4A Protease Inhibitors
inferred← citeshttps://doi.org/10.1007/s11030-022-10523-4openalex-snapshot
Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices
inferred← citeshttps://doi.org/10.1007/s11030-023-10761-0openalex-snapshot
An efficient eco-friendly, simple, and green synthesis of some new spiro-N-(4-sulfamoyl-phenyl)-1,3,4-thiadiazole-2-carboxamide derivatives as potential inhibitors of SARS-CoV-2 proteases: drug-likeness, pharmacophore, molecular docking, and DFT exploration
inferred← citeshttps://doi.org/10.1007/s12161-021-02179-xopenalex-snapshot
Precise Hapten Design of Sulfonamides by Combining Machine Learning and 3D-QSAR Approaches
inferred← citeshttps://doi.org/10.1007/s13738-020-01987-yopenalex-snapshot
Synthesis, cytotoxicity and in vitro antibacterial screening of novel hydrazones bearing thienopyridine moiety as potent COX-2 inhibitors
inferred← citeshttps://doi.org/10.1007/s13738-020-02018-6openalex-snapshot
Novel nicotinonitrile-coumarin hybrids as potential acetylcholinesterase inhibitors: design, synthesis, in vitro and in silico studies
inferred← citeshttps://doi.org/10.1016/bs.armc.2021.01.001openalex-snapshot
Computational support of structure-based targeted covalent inhibitor design
inferred← citeshttps://doi.org/10.1016/bs.pmch.2018.12.002openalex-snapshot
Covalent binders in drug discovery
inferred← citeshttps://doi.org/10.1016/j.apsb.2025.07.043openalex-snapshot
CarsiDock-Cov: A deep learning-guided approach for automated covalent docking and screening
inferred← citeshttps://doi.org/10.1016/j.bbapap.2017.05.009openalex-snapshot
Modeling covalent-modifier drugs
inferred← citeshttps://doi.org/10.1016/j.bbrep.2020.100773openalex-snapshot
Identification and analysis of novel small molecule inhibitors of RNase E: Implications for antibacterial targeting and regulation of RNase E
inferred← citeshttps://doi.org/10.1016/j.bioorg.2019.103120openalex-snapshot
Design, synthesis and biological evaluation of theophylline containing variant acetylene derivatives as α-amylase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bioorg.2026.110377openalex-snapshot
Fragment-based discovery of novel Baicalein derivatives as triple-target 3CLpro/PLpro/RdRp inhibitors against SARS-CoV-2
inferred← citeshttps://doi.org/10.1016/j.biopha.2016.09.025openalex-snapshot
Discovery of novel antagonists of human neurotensin receptor 1 on the basis of ligand and protein structure
inferred← citeshttps://doi.org/10.1016/j.biopha.2022.113155openalex-snapshot
Exploration of novel ligands to target C-C Motif Chemokine Receptor 2 (CCR2) as a promising pharmacological treatment against traumatic brain injury
inferred← citeshttps://doi.org/10.1016/j.biopha.2023.114614openalex-snapshot
FDA approved drugs with antiviral activity against SARS-CoV-2: From structure-based repurposing to host-specific mechanisms
inferred← citeshttps://doi.org/10.1016/j.bmc.2018.07.015openalex-snapshot
Antiprotozoal and cysteine proteases inhibitory activity of dipeptidyl enoates
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.08.010openalex-snapshot
Predicting hydration propensities of biologically relevant α-ketoamides
inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.11.036openalex-snapshot
Evaluation of dipeptide nitriles as inhibitors of rhodesain, a major cysteine protease of Trypanosoma brucei
inferred← citeshttps://doi.org/10.1016/j.ccr.2021.214344openalex-snapshot
Polyoxidovanadates' interactions with proteins: An overview
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2023.107908openalex-snapshot
Designing, characterization, biological, DFT, and molecular docking analysis for new FeAZD, NiAZD, and CuAZD complexes incorporating 1-(2-hydroxyphenylazo)− 2-naphthol (H2AZD)
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2024.108031openalex-snapshot
Designing, DFT, biological, & molecular docking analysis of new Iron(III) & copper(II) complexes incorporating 1-{[-(2-Hydroxyphenyl)methylene]amino}−5,5-diphenylimidazolidine-2,4-dione (PHNS)
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2025.108682openalex-snapshot
Design and synthesis of tunable schiff base complexes from bis-(2-oxoindolin-3-ylidene)anthracene-9,10-dione: Integrated structural, biological, and molecular modeling insights
inferred← citeshttps://doi.org/10.1016/j.ctmp.2026.200263openalex-snapshot
Protocatechualdehyde: A dual-organ protective agent against enteroviruses A and B (EV-A71 and CVB3) identified through systems pharmacology
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.06.019openalex-snapshot
Covalent inhibitors design and discovery
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.114460openalex-snapshot
New peptidomimetic rhodesain inhibitors with improved selectivity towards human cathepsins
inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.119356openalex-snapshot
Investigating the anti-TNBC potential of new quinazoline-based PAK4 inhibitors: design, synthesis and biological evaluation
inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e35079openalex-snapshot
Phytochemical characterization, antimicrobial properties and in silico modeling perspectives of Anacyclus pyrethrum essential oil
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2020.11.009openalex-snapshot
Construction and biochemical characterization of a novel hybrid alginate lyase with high activity by module recombination to prepare alginate oligosaccharides
inferred← citeshttps://doi.org/10.1016/j.indcrop.2023.116349openalex-snapshot
Insights on Citrus clementina essential oil as a potential antiaging candidate with a comparative chemometric study on different cultivars
inferred← citeshttps://doi.org/10.1016/j.inoche.2023.111888openalex-snapshot
Ligational behavior of a hydrazone ligand towards Co(II) ion: Synthesis, physicochemical characterization, antitumor, DFT and molecular docking studies
inferred← citeshttps://doi.org/10.1016/j.jddst.2025.106683openalex-snapshot
Investigation of Moxifloxacin-loaded terpenes enriched cationic cerosomes (TECs) as an adjunct pulmonary therapy for COVID-19: In-silico study; D-optimal optimization; aerodynamic simulation assessment and cytotoxic evaluation
inferred← citeshttps://doi.org/10.1016/j.jep.2024.118623openalex-snapshot
Novel insights into the molecular mechanisms underlying anti-nociceptive effect of myricitrin against reserpine-induced fibromyalgia model in rats: Implication of SIRT1 and miRNAs
inferred← citeshttps://doi.org/10.1016/j.jics.2026.102624openalex-snapshot
Copper–pyrogallol complexation dynamics: Electrochemical insights and molecular docking studies for glioma treatment
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2019.02.001openalex-snapshot
Polyoxomolybdates as α-glucosidase inhibitors: Kinetic and molecular modeling studies
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2019.110784openalex-snapshot
Polyoxometalates: Study of inhibitory kinetics and mechanism against α-glucosidase
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.126850openalex-snapshot
Cocrystallization of 5-FU and novel sulfathiazole Schiff bases: Synthesis, theoretical and experimental anticancer evaluation against MCF-7 and SW-480 cancer cell lines
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.03.088openalex-snapshot
Regioselective synthesis of novel antibacterial pyrazole-benzofuran hybrids: 2D NMR spectroscopy studies and molecular docking
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.135703openalex-snapshot
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.137175openalex-snapshot
Synthesis, characterization, DFT, biological activity evaluation, and molecular docking analysis of new 8-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid based complexes
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.137916openalex-snapshot
Synthesis, characterization, molecular docking, and antimicrobial activities of some new sulfur containing norfloxacin analogues
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.139294openalex-snapshot
Synthesis and characterization of Azo-Azomethine derivatives bearing thiazole moiety: In vitro antimicrobial, in vitro and in vivo anti-inflammatory, and cytotoxicity assessment, accompanied by computational molecular docking, RDG, ELF, DFT, and MEP analysis
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140073openalex-snapshot
Elucidating the resistance mechanisms and binding pattern of novel Oxa-48-like carbapenemases covalent inhibitors: A hybrid experimental and in silico approach
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143010openalex-snapshot
Synthesis, spectral analysis, physicochemical investigation and biomedical potential of some novel Cu(II), Ru(III) and VO(II) complexes with anthraquinone-based Schiff base supported by DFT and molecular docking insights
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143286openalex-snapshot
Synthesis of new imidazole derivatives bearing a morpholine moiety: molecular docking, DFT (FOMs, MEP, RDG, ELF, LOL) analysis, and evaluation of antimicrobial, anti-inflammatory (In Vivo/In Vitro), toxicity, and hemolytic activities
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.144096openalex-snapshot
Synthesis and pharmacological profiling of mono imine Schiff bases: Dual anti-inflammatory and antibacterial activity with computational insights
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.146643openalex-snapshot
Synthesis and characterization of new metal complexes: Pb(II) removal, antibacterial activity, DFT (FMOs, MEP, RDG, ELF, LOL) investigation, and molecular docking studies
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.146895openalex-snapshot
Cu(II) Complex of a novel azo derivative from vanillin : synthesis, characterization, dyeing, corrosion inhibition, anticancer activity, DFT, molecular docking and ADME studies
inferred← citeshttps://doi.org/10.1016/j.nbd.2018.11.009openalex-snapshot
Gallic acid disruption of Aβ1–42 aggregation rescues cognitive decline of APP/PS1 double transgenic mouse
inferred← citeshttps://doi.org/10.1016/j.rechem.2022.100500openalex-snapshot
Synthesis, characterization, biological studies, molecular docking and theoretical calculation of some transition metal complexes with new azo dye 2-[2′-(6-methoxybenzothiazolyl)azo]-3-methyl-4-nitrophenol
inferred← citeshttps://doi.org/10.1016/j.trac.2024.117833openalex-snapshot
Advanced technologies for screening and identifying covalent inhibitors
inferred← citeshttps://doi.org/10.1021/acs.accounts.5c00905openalex-snapshot
Computational and AI-Driven Ecosystem for Structure-Based Covalent Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b01732openalex-snapshot
Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b02374openalex-snapshot
Validation and Applications of Protein–Ligand Docking Approaches Improved for Metalloligands with Multiple Vacant Sites
inferred← citeshttps://doi.org/10.1021/acs.jafc.3c08840openalex-snapshot
Preparation, Agricultural Bioactivity Evaluation, Structure–Activity Relationships Estimation, and Molecular Docking of Some Quinazoline Compounds
inferred← citeshttps://doi.org/10.1021/acs.jafc.3c09703openalex-snapshot
Thiadiazole/Thiadiazine Derivatives as Insecticidal Agent: Design, Synthesis, and Biological Assessment of 1,3,4-(Thiadiazine/Thiadiazole)-Benzenesulfonamide Derivatives as IGRs Analogues against Spodoptera littoralis
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01278openalex-snapshot
Mechanism-Based and Computational-Driven Covalent Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00776openalex-snapshot
DOX_BDW: Incorporating Solvation and Desolvation Effects of Cavity Water into Nonfitting Protein–Ligand Binding Affinity Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01900openalex-snapshot
Discovery of Covalent Lead Compounds Targeting 3CL Protease with a Lateral Interactions Spiking Neural Network
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00023openalex-snapshot
Computational Investigation of the Covalent Inhibition Mechanism of Bruton’s Tyrosine Kinase by Ibrutinib
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00585openalex-snapshot
A Semiautomated Structure-Based Method To Predict Substrates of Enzymes via Molecular Docking: A Case Study withCandida antarcticaLipase B
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00952openalex-snapshot
Kinetic Modeling of Covalent Inhibition: Effects of Rapidly Fluctuating Intermediate States
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00334openalex-snapshot
Discovery of Covalent Ligands via Noncovalent Docking by Dissecting Covalent Docking Based on a “Steric-Clashes Alleviating Receptor (SCAR)” Strategy
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00163openalex-snapshot
Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine Residues
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00228openalex-snapshot
Comparative Evaluation of Covalent Docking Tools
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00960openalex-snapshot
CovaDOTS: In Silico Chemistry-Driven Tool to Design Covalent Inhibitors Using a Linking Strategy
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00684openalex-snapshot
Investigation of Crystal Structures in Structure-Based Virtual Screening for Protein Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01197openalex-snapshot
Cov_FB3D: A De Novo Covalent Drug Design Protocol Integrating the BA-SAMP Strategy and Machine-Learning-Based Synthetic Tractability Evaluation
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c01002openalex-snapshot
Fluorovinylsulfones and -Sulfonates as Potent Covalent Reversible Inhibitors of the Trypanosomal Cysteine Protease Rhodesain: Structure–Activity Relationship, Inhibition Mechanism, Metabolism, and In Vivo Studies
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.1c02007openalex-snapshot
Cov_DOX: A Method for Structure Prediction of Covalent Protein–Ligand Bindings
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c02107openalex-snapshot
Discovery of 5-Hydroxy-1,4-naphthoquinone (Juglone) Derivatives as Dual Effective Agents Targeting Platelet-Cancer Interplay through Protein Disulfide Isomerase Inhibition
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b02008openalex-snapshot
Docking Screens for Novel Ligands Conferring New Biology
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b00671openalex-snapshot
Development of a Potent Inhibitor of the Plasmodium Proteasome with Reduced Mammalian Toxicity
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b01714openalex-snapshot
Virtual Screening Identifies Irreversible FMS-like Tyrosine Kinase 3 Inhibitors with Activity toward Resistance-Conferring Mutations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c04710openalex-snapshot
Landscape of In Silico Tools for Modeling Covalent Modification of Proteins: A Review on Computational Covalent Drug Discovery
inferred← citeshttps://doi.org/10.1021/acscentsci.8b00614openalex-snapshot
Computational Evolution of Threonine-Rich β-Hairpin Peptides Mimicking Specificity and Affinity of Antibodies
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.4c00321openalex-snapshot
Discovery of Novel Nonpeptidic Proteasome Inhibitors Using Covalent Virtual Screening and Biological Evaluation
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.6b00276openalex-snapshot
Dipeptidyl Nitroalkenes as Potent Reversible Inhibitors of Cysteine Proteases Rhodesain and Cruzain
inferred← citeshttps://doi.org/10.1021/acsomega.2c08147openalex-snapshot
SCARdock: A Web Server and Manually Curated Resource for Discovering Covalent Ligands
inferred← citeshttps://doi.org/10.1021/acsomega.3c01413openalex-snapshot
Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)
inferred← citeshttps://doi.org/10.1021/acsomega.8b03457openalex-snapshot
Simple Coordination Geometry Descriptors Allow to Accurately Predict Metal-Binding Sites in Proteins
inferred← citeshttps://doi.org/10.1021/jacs.6b03052openalex-snapshot
Quantum Chemical-Based Protocol for the Rational Design of Covalent Inhibitors
inferred← citeshttps://doi.org/10.1021/jacs.9b02822openalex-snapshot
Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening
inferred← citeshttps://doi.org/10.1021/jacs.9b10377openalex-snapshot
Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking
inferred← citeshttps://doi.org/10.1038/s41592-020-0848-2openalex-snapshot
Macromolecular modeling and design in Rosetta: recent methods and frameworks
inferred← citeshttps://doi.org/10.1038/s41598-022-15050-8openalex-snapshot
Design, synthesis, in vitro biological assessment and molecular modeling insights for novel 3-(naphthalen-1-yl)-4,5-dihydropyrazoles as anticancer agents with potential EGFR inhibitory activity
inferred← citeshttps://doi.org/10.1038/s41598-023-46602-1openalex-snapshot
Green synthesis, biological and molecular docking of some novel sulfonamide thiadiazole derivatives as potential insecticidal against Spodoptera littoralis
inferred← citeshttps://doi.org/10.1038/s41598-024-61387-7openalex-snapshot
Molecular modeling and simulation approaches to characterize potential molecular targets for burdock inulin to instigate protection against autoimmune diseases
inferred← citeshttps://doi.org/10.1038/s41598-024-63345-9openalex-snapshot
Structural, dynamic behaviour, in-vitro and computational investigations of Schiff’s bases of 1,3-diphenyl urea derivatives against SARS-CoV-2 spike protein
inferred← citeshttps://doi.org/10.1038/s41598-024-83767-9openalex-snapshot
Integrating machine learning and structure-based approaches for repurposing potent tyrosine protein kinase Src inhibitors to treat inflammatory disorders
inferred← citeshttps://doi.org/10.1038/s41598-025-14583-yopenalex-snapshot
Inhibition of monkeypox polymerase holoenzyme and methyltransferase using bioactive compounds of black tea: a computational approach
inferred← citeshttps://doi.org/10.1038/s42004-025-01606-yopenalex-snapshot
Structure-based rational design of covalent probes
inferred← citeshttps://doi.org/10.1039/9781839160745-00069openalex-snapshot
Best Practices for Design and Characterization of Covalent Chemical Probes
inferred← citeshttps://doi.org/10.1039/c6md00264aopenalex-snapshot
A combined experimental and computational study on the interaction of nitrogen mustards with DNA
inferred← citeshttps://doi.org/10.1039/d0cb00222dopenalex-snapshot
Fragment-based covalent ligand discovery
inferred← citeshttps://doi.org/10.1039/d0qi01507eopenalex-snapshot
Integrated experimental/computational approaches to characterize the systems formed by vanadium with proteins and enzymes
inferred← citeshttps://doi.org/10.1039/d2cp06083copenalex-snapshot
Comparative binding analysis of WGX50 and Alpha-M with APP family proteins APLP1 and APLP2 using structural-dynamics and free energy calculation approaches
inferred← citeshttps://doi.org/10.1039/d3md00056gopenalex-snapshot
Insights into targeting SARS-CoV-2: design, synthesis, in silico studies and antiviral evaluation of new dimethylxanthine derivatives
inferred← citeshttps://doi.org/10.1039/d4ra02222jopenalex-snapshot
Targeting EGFR/PI3K/AKT/mTOR signaling in lung and colon cancers: synthesis, antitumor evaluation of new 1,2,4-oxdiazoles tethered 1,2,3-triazoles
inferred← citeshttps://doi.org/10.1039/d4ra02970dopenalex-snapshot
Synthesis, docking and biological evaluation of purine-5- N -isosteresas anti-inflammatory agents
inferred← citeshttps://doi.org/10.1039/d5ra00505aopenalex-snapshot
A new natural Cyperol A together with five known compounds from Cyperus rotundus L.: isolation, structure elucidation, DFT analysis, insecticidal and enzyme-inhibition activities and in silico study
inferred← citeshttps://doi.org/10.1042/bst20180202openalex-snapshot
Protein structure and computational drug discovery
inferred← citeshttps://doi.org/10.1055/s-0043-125210openalex-snapshot
Molecular Docking Studies on Isocytosine Analogues as Xanthine Oxidase Inhibitors
inferred← citeshttps://doi.org/10.1080/00397911.2020.1778033openalex-snapshot
Synthesis, cytotoxicity, in-vitro antibacterial screening and in-silico study of novel thieno[2,3-b]pyridines as potential pim-1 inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2022.2135594openalex-snapshot
Identification of natural marine compounds as potential inhibitors of CDK2 using molecular docking and molecular dynamics simulation approach
inferred← citeshttps://doi.org/10.1080/07391102.2023.2233637openalex-snapshot
Identification of a potential DNA methyltransferase (DNMT) inhibitor
inferred← citeshttps://doi.org/10.1080/07391102.2023.2252898openalex-snapshot
Sirtuin 1 inhibition: a promising avenue to suppress cancer progression through small inhibitors design
inferred← citeshttps://doi.org/10.1080/07391102.2023.2297006openalex-snapshot
Exploration of comprehensive marine natural products database against dengue viral non-structural protein 1 using high-throughput computational studies
inferred← citeshttps://doi.org/10.1080/10406638.2025.2476071openalex-snapshot
Investigating the Anticancer Activity of Novel 1,2,4-Oxadiazole-Linked 1,2,3-Triazole Moieties via EGFR/pI3K/mTOR Cascade Down-Regulation
inferred← citeshttps://doi.org/10.1080/14756366.2022.2104841openalex-snapshot
Discovery of novel thiazolyl-pyrazolines as dual EGFR and VEGFR-2 inhibitors endowed with in vitro antitumor activity towards non-small lung cancer
inferred← citeshttps://doi.org/10.1080/14756366.2023.2278022openalex-snapshot
Novel N -Arylmethyl-aniline/chalcone hybrids as potential VEGFR inhibitors: synthesis, biological evaluations, and molecular dynamic simulations
inferred← citeshttps://doi.org/10.1080/14786419.2025.2487693openalex-snapshot
Antibacterial, antibiofilm activities of Jatropha gossypiifolia L. floral extracts and molecular docking study of the major compound
inferred← citeshttps://doi.org/10.1080/15226514.2025.2591223openalex-snapshot
In vitro and In silico evaluation of the antioxidant and antibacterial activities of vetiveria zizanioides irrigated with leachate from the fez landfill: GC–MS identification of bioactive compounds
inferred← citeshttps://doi.org/10.1080/16583655.2024.2350087openalex-snapshot
Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches
inferred← citeshttps://doi.org/10.1080/17460441.2018.1516035openalex-snapshot
An update on the discovery and development of selective heat shock protein inhibitors as anti-cancer therapy
inferred← citeshttps://doi.org/10.1080/17460441.2021.1858793openalex-snapshot
The latest automated docking technologies for novel drug discovery
inferred← citeshttps://doi.org/10.1093/bib/bbac559openalex-snapshot
HCovDock: an efficient docking method for modeling covalent protein–ligand interactions
inferred← citeshttps://doi.org/10.1093/bib/bbaf697openalex-snapshot
The covalent docking software landscape: features and applications in drug design
inferred← citeshttps://doi.org/10.1093/bib/bbv037openalex-snapshot
Building a virtual ligand screening pipeline using free software: a survey
inferred← citeshttps://doi.org/10.1093/nar/gkab868openalex-snapshot
CovPDB: a high-resolution coverage of the covalent protein–ligand interactome
inferred← citeshttps://doi.org/10.1093/nar/gkx114openalex-snapshot
Inhibition of homologous phosphorolytic ribonucleases by citrate may represent an evolutionarily conserved communicative link between RNA degradation and central metabolism
inferred← citeshttps://doi.org/10.1111/bph.70377openalex-snapshot
Targeting protein–protein interactions with reversible covalent modalities: Non‐cysteine chemistries
inferred← citeshttps://doi.org/10.1111/cbdd.13734openalex-snapshot
Biological evaluation of Keggin‐type polyoxometalates on tyrosinase: Kinetics and molecular modeling
inferred← citeshttps://doi.org/10.1111/jfbc.13356openalex-snapshot
Isolation, identification, and inhibitory enzyme activity of phenolic substances present in Spirulina
inferred← citeshttps://doi.org/10.1134/s106816202403018xopenalex-snapshot
Design, Characterization, Molecular Docking, and Insecticidal Activity of Some New Heterocyclic Compounds Containing Pyrazole Moiety against Spodoptera frugiperda (J.E. Smith) (Noctuidae: Lepidoptera)
inferred← citeshttps://doi.org/10.1134/s1068162024030282openalex-snapshot
Insecticidal Evaluation, Molecular Docking, and Structure-Activity Relationship Study of Some Synthesized Thiazole-Owing Hydrazone Derivatives Against Spodoptera frugiperda under Laboratory Conditions
inferred← citeshttps://doi.org/10.1134/s1070363223110312openalex-snapshot
New Fe(III) and Ni(II) Azocoumarin Based Complexes: Synthesis, Characterization, DFT, Antimicrobial, Anti-inflammatory Activity, and Molecular Docking Analysis
inferred← citeshttps://doi.org/10.1139/cjc-2021-0121openalex-snapshot
New pyrido[3′,2′:4,5]thieno[3,2-d]pyrimidin-4(3H)-one hybrids linked to arene units: synthesis of potential MRSA, VRE, and COX-2 inhibitors
inferred← citeshttps://doi.org/10.1142/s0219633620400088openalex-snapshot
Xanthine oxidoreductase inhibition – A review of computational aspect
inferred← citeshttps://doi.org/10.1145/3711896.3736896openalex-snapshot
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions
inferred← citeshttps://doi.org/10.1155/2022/5398239openalex-snapshot
In Silico Elucidation of Potent Inhibitors from Natural Products for Nonstructural Proteins of Dengue Virus
inferred← citeshttps://doi.org/10.1186/s12866-023-02756-6openalex-snapshot
Genomic landscape of the emerging XDR Salmonella Typhi for mining druggable targets clpP, hisH, folP and gpmI and screening of novel TCM inhibitors, molecular docking and simulation analyses
inferred← citeshttps://doi.org/10.1371/journal.pone.0200769openalex-snapshot
Virtual screening using covalent docking to find activators for G245S mutant p53
inferred← citeshttps://doi.org/10.1371/journal.pone.0301086openalex-snapshot
In vitro biological evaluation and in silico insights into the antiviral activity of standardized olive leaves extract against SARS-CoV-2
inferred← citeshttps://doi.org/10.1517/17460441.2016.1115478openalex-snapshot
New drug design with covalent modifiers
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3846262/v1openalex-snapshot
Exploring the biomedical potential and DNA interaction of some new mixed complexes incorporating 2-guanidinobenzimidazole and imidazole ligands supporting by DFT and molecular docking approaches
inferred← citeshttps://doi.org/10.21203/rs.3.rs-8764795/v1openalex-snapshot
Computational Identification of Phytochemical Inhibitors Targeting Head and Neck Cancer–Related Genes
inferred← citeshttps://doi.org/10.2174/0109298673293279240404080046openalex-snapshot
Novel Natural Inhibitors for Glioblastoma by Targeting Epidermal Growth Factor Receptor and Phosphoinositide 3-kinase
inferred← citeshttps://doi.org/10.2174/0109298673323284240911052131openalex-snapshot
Exploring the Therapeutic Potential of Coumarin-thiazolotriazole Pharmacophores for SARS-CoV-2 Spike Protein through In-vitro and In-silico Evaluation
inferred← citeshttps://doi.org/10.2174/0118715206387854250811103423openalex-snapshot
Targeting WWPI HECT Domain by Small Inhibitors for Restoring PTEN Tumor Suppressive Role in Glioblastoma Therapy
inferred← citeshttps://doi.org/10.2174/1386207322666190927143026openalex-snapshot
From the Explored to the Unexplored: Computer-Tailored Drug Design Attempts in the Discovery of Selective Caspase Inhibitors
inferred← citeshttps://doi.org/10.2174/1568026620666201207095626openalex-snapshot
Docking Paradigm in Drug Design
inferred← citeshttps://doi.org/10.2174/1573409919666230110112356openalex-snapshot
Identification of Small Inhibitors for Human Metadherin, an Oncoprotein, through in silico Approach
inferred← citeshttps://doi.org/10.2174/9789815136807123010008openalex-snapshot
Structural Bioinformatics and Artificial Intelligence Approaches in De Novo Drug Design
inferred← citeshttps://doi.org/10.22201/fesz.23958723e.2018.0.143openalex-snapshot
Acoplamiento Molecular: Avances Recientes y Retos
inferred← citeshttps://doi.org/10.22270/jddt.v15i9.7371openalex-snapshot
Cannabis Compounds: Docking and Dynamics Study
inferred← citeshttps://doi.org/10.25259/ajc_162_2024openalex-snapshot
Development of some 1,2,3-triazole-based complexes incorporating hydroxy and acetamide groups: Synthesis, characterization, DFT calculation, and biological screening supported by molecular docking approach
inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-b3fv1-v5openalex-snapshot
Identification of Atovaquone as and Mebendazole as Repurposed Drugs with Antiviral Activity against SARS-CoV-2 (Version 5)
inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-b3fv1-v6openalex-snapshot
Identification of Atovaquone and Mebendazole as Repurposed Drugs with Antiviral Activity against SARS-CoV-2 (Version 5)
inferred← citeshttps://doi.org/10.26434/chemrxiv.12003930openalex-snapshot
Identification of Atovaquone, Ouabain and Mebendazole as FDA Approved Drugs Tar-geting SARS-CoV-2 (Version 4)
inferred← citeshttps://doi.org/10.26434/chemrxiv.12003930.v4openalex-snapshot
Identification of Atovaquone, Ouabain and Mebendazole as FDA Approved Drugs Tar-geting SARS-CoV-2 (Version 4)
inferred← citeshttps://doi.org/10.26538/tjnpr/v7i6.15openalex-snapshot
Synthesis, Anti-breast Cancer Activity, and Molecular Docking Studies of Thiourea Benzamide Derivatives and Their Complexes with Copper Ion
inferred← citeshttps://doi.org/10.32604/phyton.2025.062683openalex-snapshot
GC-MS Analysis, Antimicrobial Activity, and Genotoxicity of Pimpinella anisum Essential oil: In Vitro, ADMET and Molecular Docking Investigations
inferred← citeshttps://doi.org/10.3389/fphar.2018.01089openalex-snapshot
Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges
inferred← citeshttps://doi.org/10.3389/fphar.2022.1094887openalex-snapshot
Discovery of potent and noncovalent KRASG12D inhibitors: Structure-based virtual screening and biological evaluation
inferred← citeshttps://doi.org/10.3390/antibiotics11070870openalex-snapshot
In Silico Docking, Resistance Modulation and Biofilm Gene Expression in Multidrug-Resistant Acinetobacter baumannii via Cinnamic and Gallic Acids
inferred← citeshttps://doi.org/10.3390/ijerph16060923openalex-snapshot
A Molecular Docking Approach to Evaluate the Pharmacological Properties of Natural and Synthetic Treatment Candidates for Use against Hypertension
inferred← citeshttps://doi.org/10.3390/ijms241914899openalex-snapshot
Crystal Structure of DNA Replication Protein SsbA Complexed with the Anticancer Drug 5-Fluorouracil
inferred← citeshttps://doi.org/10.3390/inorganics11080321openalex-snapshot
Synthesis of New Organoselenium-Based Succinanilic and Maleanilic Derivatives and In Silico Studies as Possible SARS-CoV-2 Main Protease Inhibitors
inferred← citeshttps://doi.org/10.3390/molecules21091170openalex-snapshot
The Search for Covalently Ligandable Proteins in Biological Systems
inferred← citeshttps://doi.org/10.3390/molecules24112183openalex-snapshot
Systematic Studies on the Protocol and Criteria for Selecting a Covalent Docking Tool
inferred← citeshttps://doi.org/10.3390/molecules28020827openalex-snapshot
Crystal Structure of Allantoinase from Escherichia coli BL21: A Molecular Insight into a Role of the Active Site Loops in Catalysis
inferred← citeshttps://doi.org/10.3390/molecules28176428openalex-snapshot
Synthesis and In Vitro Anticancer Activity of Novel 4-Aryl-3-(4-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridines Arrest Cell Cycle and Induce Cell Apoptosis by Inhibiting CDK2 and/or CDK9
inferred← citeshttps://doi.org/10.3390/molecules29225349openalex-snapshot
Recent Applications of In Silico Approaches for Studying Receptor Mutations Associated with Human Pathologies
inferred← citeshttps://doi.org/10.3390/ph15101262openalex-snapshot
Identification of Novel Cyanopyridones and Pyrido[2,3-d]Pyrimidines as Anticancer Agents with Dual VEGFR-2/HER-2 Inhibitory Action: Synthesis, Biological Evaluation and Molecular Docking Studies
inferred← citeshttps://doi.org/10.3390/plants11131668openalex-snapshot
Anticancer and Antioxidant Activities of the Root Extract of the Carnivorous Pitcher Plant Sarracenia purpurea
inferred← citeshttps://doi.org/10.3390/plants11172265openalex-snapshot
Cytotoxic Activities and the Allantoinase Inhibitory Effect of the Leaf Extract of the Carnivorous Pitcher Plant Nepenthes miranda
inferred← citeshttps://doi.org/10.3390/plants11223164openalex-snapshot
The Inhibitory Effects and Cytotoxic Activities of the Stem Extract of Sarracenia purpurea against Melanoma Cells and the SsbA Protein
inferred← citeshttps://doi.org/10.3390/plants11233335openalex-snapshot
Citrus reticulata Leaves Essential Oil as an Antiaging Agent: A Comparative Study between Different Cultivars and Correlation with Their Chemical Compositions
inferred← citeshttps://doi.org/10.3390/plants12112188openalex-snapshot
The Inhibitory Effects and Cytotoxic Activities of the Stem Extract of Nepenthes miranda against Single-Stranded DNA-Binding Protein and Oral Carcinoma Cells
inferred← citeshttps://doi.org/10.3390/pr9061004openalex-snapshot
Toward the Identification of Potential α-Ketoamide Covalent Inhibitors for SARS-CoV-2 Main Protease: Fragment-Based Drug Design and MM-PBSA Calculations
inferred← citeshttps://doi.org/10.3844/ojbsci.2022.256.267openalex-snapshot
Structural and Substrate Interaction Properties of Alkaline Phosphatase from Paenibacillus sp. PSB04: In-Silico Analysis
inferred← citeshttps://doi.org/10.4155/fmc-2017-0304openalex-snapshot
Covalent Simulations of Covalent/Irreversible Enzyme Inhibition in Drug Discovery: A Reliable Technical Protocol
inferred← citeshttps://doi.org/10.53964/id.2024015openalex-snapshot
Covalent Flexible Peptide Docking in Drug Discovery: Current Challenges and Potential Interventions
inferred← citeshttps://doi.org/10.56714/bjrs.51.2.3openalex-snapshot
Synthesis, Anti-Breast Cancer Activity Evaluation, and Molecular Docking Study of Cobalt(II) and Ruthenium(III) Complexes Derived from Benzoylthiourea Compounds
inferred← citeshttps://doi.org/10.6084/m9.figshare.26563174openalex-snapshot
Additional file 1 of Genomic landscape of the emerging XDR Salmonella Typhi for mining druggable targets clpP, hisH, folP and gpmI and screening of novel TCM inhibitors, molecular docking and simulation analyses
showing the first 200 of 202 · page through all 202
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.