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A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application
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Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1016/j.ddtec.2012.11.001openalex-snapshot
Exposition and reactivity optimization to predict sites of metabolism in chemicals
inferred← citeshttps://doi.org/10.1016/j.drudis.2008.12.006openalex-snapshot
Molecular fields in drug discovery: getting old or reaching maturity?
inferred← citeshttps://doi.org/10.1016/j.drudis.2009.03.013openalex-snapshot
Targeted scoring functions for virtual screening
inferred← citeshttps://doi.org/10.1016/j.drudis.2010.03.013openalex-snapshot
Pharmacophore modeling and applications in drug discovery: challenges and recent advances
inferred← citeshttps://doi.org/10.1016/j.drudis.2015.12.007openalex-snapshot
In silico methods to address polypharmacology: current status, applications and future perspectives
inferred← citeshttps://doi.org/10.1016/j.drudis.2016.11.001openalex-snapshot
Molecular dynamics-driven drug discovery: leaping forward with confidence
inferred← citeshttps://doi.org/10.1016/j.drudis.2021.10.005openalex-snapshot
Using computers to ESKAPE the antibiotic resistance crisis
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.02.041openalex-snapshot
Synthesis, modeling and functional activity of substituted styrene-amides as small-molecule CXCR7 agonists
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.03.069openalex-snapshot
New linezolid-like 1,2,4-oxadiazoles active against Gram-positive multiresistant pathogens
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.07.001openalex-snapshot
Synthesis, biological evaluation and structure–activity correlation study of a series of imidazol-based compounds as Candida albicans inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.12.028openalex-snapshot
Evaluating the risk of phospholipidosis using a new multidisciplinary pipeline approach
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.06.015openalex-snapshot
Exploring the cycloheptathiophene-3-carboxamide scaffold to disrupt the interactions of the influenza polymerase subunits and obtain potent anti-influenza activity
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.06.045openalex-snapshot
Structural basis for selective inhibition of Cyclooxygenase-1 (COX-1) by diarylisoxazoles mofezolac and 3-(5-chlorofuran-2-yl)-5-methyl-4-phenylisoxazole (P6)
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.12.029openalex-snapshot
Translational impact of novel widely pharmacological characterized mofezolac-derived COX-1 inhibitors combined with bortezomib on human multiple myeloma cell lines viability
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.06.039openalex-snapshot
Targeting COX-1 by mofezolac-based fluorescent probes for ovarian cancer detection
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.111838openalex-snapshot
Molecular modelling of epitopes recognized by neoplastic B lymphocytes in Chronic Lymphocytic Leukemia
inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.112919openalex-snapshot
An attempt to chemically state the cross-talk between monomers of COX homodimers by double/hybrid inhibitors mofezolac-spacer-mofezolac and mofezolac-spacer-arachidonic acid
inferred← citeshttps://doi.org/10.1016/j.ejmech.2020.112944openalex-snapshot
Synthesis and characterization of 1,2,4-triazolo[1,5-a]pyrimidine-2-carboxamide-based compounds targeting the PA-PB1 interface of influenza A virus polymerase
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.115003openalex-snapshot
New bioisosteric sulphur-containing choline kinase inhibitors with a tracked mode of action
inferred← citeshttps://doi.org/10.1016/j.ejmech.2022.115070openalex-snapshot
Inhibitors of ABCG2-mediated multidrug resistance: Lead generation through computer-aided drug design
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116135openalex-snapshot
A further pocket or conformational plasticity by mapping COX-1 catalytic site through modified-mofezolac structure-inhibitory activity relationships and their antiplatelet behavior
inferred← citeshttps://doi.org/10.1016/j.ejmech.2024.116202openalex-snapshot
Design, synthesis, and biological evaluation of first-in-class indomethacin-based PROTACs degrading SARS-CoV-2 main protease and with broad-spectrum antiviral activity
inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.118115openalex-snapshot
Synthesis and biological evaluation of N–O heterobicyclic ring systems derived from 1,2-dihydropyridines as novel TRPA1 activators: implication in GLP-1 release and neuroprotection
inferred← citeshttps://doi.org/10.1016/j.ejmech.2026.118721openalex-snapshot
Discovery of a tetrahydrobenzothiophen-2-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide-based PROTAC as degrader of SARS-CoV-2 main protease
inferred← citeshttps://doi.org/10.1016/j.ejps.2018.04.039openalex-snapshot
New insights in the in vitro characterisation and molecular modelling of the P-glycoprotein inhibitory promiscuity
inferred← citeshttps://doi.org/10.1016/j.ejps.2021.106088openalex-snapshot
CB1 receptor binding sites for NAM and PAM: A first approach for studying, new n‑butyl‑diphenylcarboxamides as allosteric modulators
inferred← citeshttps://doi.org/10.1016/j.fct.2015.09.009openalex-snapshot
Hazard identification of cis/trans-zearalenone through the looking-glass
inferred← citeshttps://doi.org/10.1016/j.fct.2016.11.013openalex-snapshot
Assessing the hydrolytic fate of the masked mycotoxin zearalenone-14-glucoside – A warning light for the need to look at the “maskedome”
inferred← citeshttps://doi.org/10.1016/j.fct.2017.07.062openalex-snapshot
Molecular insights on xenoestrogenic potential of zearalenone-14-glucoside through a mixed in vitro/in silico approach
inferred← citeshttps://doi.org/10.1016/j.fct.2019.05.033openalex-snapshot
A computational study toward the “personalized” activity of alternariol – Does it matter for safe food at individual level?
inferred← citeshttps://doi.org/10.1016/j.foodchem.2015.02.083openalex-snapshot
Molecular modelling approach to evaluate poisoning of topoisomerase I by alternariol derivatives
inferred← citeshttps://doi.org/10.1016/j.foodchem.2017.12.013openalex-snapshot
An integrated in silico/in vitro approach to assess the xenoestrogenic potential of Alternaria mycotoxins and metabolites
inferred← citeshttps://doi.org/10.1016/j.foodchem.2018.07.027openalex-snapshot
Hybrid in silico/in vitro target fishing to assign function to “orphan” compounds of food origin – The case of the fungal metabolite atromentin
inferred← citeshttps://doi.org/10.1016/j.foodchem.2019.126088openalex-snapshot
An in silico structural approach to characterize human and rainbow trout estrogenicity of mycotoxins: Proof of concept study using zearalenone and alternariol
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.135459openalex-snapshot
Unveiling the multitargeted potential of deprodone and control comparison with linezolid against hydrolase and transferase enzymes of methicillin-resistant Staphylococcus aureus
inferred← citeshttps://doi.org/10.1016/j.insi.2026.100536openalex-snapshot
In silico approaches of Zingiber officinale-derived gingerols and shogaols as potential PKCα-interacting compounds: Molecular docking and dynamics simulation analysis
inferred← citeshttps://doi.org/10.1016/j.jmgm.2023.108488openalex-snapshot
Structure-based pharmacophore modeling 2. Developing a novel framework for structure-based pharmacophore model generation and selection
inferred← citeshttps://doi.org/10.1016/j.lfs.2019.117116openalex-snapshot
Inhibition of the transcriptional repressor LexA: Withstanding drug resistance by inhibiting the bacterial mechanisms of adaptation to antimicrobials
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113236openalex-snapshot
Interaction of zearalenone-14-sulfate with cyclodextrins and the removal of the modified mycotoxin from aqueous solution by beta-cyclodextrin bead polymer
inferred← citeshttps://doi.org/10.1016/j.tox.2022.153257openalex-snapshot
Lack of interaction of the fluorosurfactant C6O4 with human renal transporters: In vitro/in silico analysis
inferred← citeshttps://doi.org/10.1016/j.toxicon.2017.08.008openalex-snapshot
An in silico perspective on the toxicodynamic of tetrodotoxin and analogues – A tool for supporting the hazard identification
inferred← citeshttps://doi.org/10.1016/j.toxlet.2017.02.015openalex-snapshot
In silico analysis sheds light on the structural basis underlying the ribotoxicity of trichothecenes—A tool for supporting the hazard identification process
inferred← citeshttps://doi.org/10.1016/j.toxlet.2018.07.007openalex-snapshot
Response of intestinal HT-29 cells to the trichothecene mycotoxin deoxynivalenol and its sulfated conjugates
inferred← citeshttps://doi.org/10.1016/j.toxrep.2015.03.005openalex-snapshot
Ergot alkaloids: From witchcraft till in silico analysis. Multi-receptor analysis of ergotamine metabolites
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.09.004openalex-snapshot
Recent advances in structure-based drug design and virtual screening of VEGFR tyrosine kinase inhibitors
inferred← citeshttps://doi.org/10.1016/s1875-5364(14)60069-8openalex-snapshot
The forecast of anticancer targets of cryptotanshinone based on reverse pharmacophore-based screening technology
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.4c00476openalex-snapshot
Quantum Chemical Evaluation and QSAR Modeling of N -Nitrosamine Carcinogenicity
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.8b00188openalex-snapshot
Mechanisms of Fumonisin B1 Toxicity: A Computational Perspective beyond the Ceramide Synthases Inhibition
inferred← citeshttps://doi.org/10.1021/acs.jafc.0c00130openalex-snapshot
Assessment of the Multifunctional Behavior of Lupin Peptide P7 and Its Metabolite Using an Integrated Strategy
inferred← citeshttps://doi.org/10.1021/acs.jafc.5b02303openalex-snapshot
Hybrid in Silico/in Vitro Approach for the Identification of Angiotensin I Converting Enzyme Inhibitory Peptides from Parma Dry-Cured Ham
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00821openalex-snapshot
FragExplorer: GRID-Based Fragment Growing and Replacement
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00169openalex-snapshot
CROMATIC: Cross-Relationship Map of Cavities from Coronaviruses
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00241openalex-snapshot
Expanding the Accessible Chemical Space of SIRT2 Inhibitors through Exploration of Binding Pocket Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00801openalex-snapshot
Conserved Water Networks Identification for Drug Design Using Density Clustering Approaches on Positional and Orientational Data
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.3c00768openalex-snapshot
DeepGRID: Deep Learning Using GRID Descriptors for BBB Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01920openalex-snapshot
PharmaCore: The Automatic Generation of 3D Structure-Based Pharmacophore Models from Protein/Ligand Complexes
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00794openalex-snapshot
Enthalpic Classification of Water Molecules in Target–Ligand Binding
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00819openalex-snapshot
Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01291openalex-snapshot
Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c02349openalex-snapshot
Accelerated Hydration Site Localization and Thermodynamic Profiling
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00169openalex-snapshot
A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins
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