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Lead Finder: An Approach To Improve Accuracy of Protein−Ligand Docking, Binding Energy Estimation, and Virtual Screening
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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(19981115)19:14<1639::aid-jcc10>3.0.co;2-bopenalex-snapshot
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
inferredcites →https://doi.org/10.1002/(sici)1097-0134(1997)1+<215::aid-prot29>3.0.co;2-qopenalex-snapshot
Flexible protein–ligand docking by global energy optimization in internal coordinates
inferredcites →https://doi.org/10.1002/(sici)1097-0134(19991101)37:2<228::aid-prot8>3.0.co;2-8openalex-snapshot
Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking
inferredcites →https://doi.org/10.1002/jcc.10045openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.20634openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.10232openalex-snapshot
A new test set for validating predictions of protein–ligand interaction
inferredcites →https://doi.org/10.1002/prot.20149openalex-snapshot
Comparative evaluation of eight docking tools for docking and virtual screening accuracy
inferredcites →https://doi.org/10.1002/prot.20497openalex-snapshot
Comparing protein–ligand docking programs is difficult
inferredcites →https://doi.org/10.1002/prot.21040openalex-snapshot
Long loop prediction using the protein local optimization program
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/bf00124402openalex-snapshot
Flexible ligand docking using a genetic algorithm
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Bias, reporting, and sharing: computational evaluations of docking methods
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inferredcites →https://doi.org/10.1016/j.compbiolchem.2004.09.003openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.jmgm.2006.06.002openalex-snapshot
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LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites
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GlamDock: Development and Validation of a New Docking Tool on Several Thousand Protein−Ligand Complexes
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Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine
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Evaluation of Docking Performance: Comparative Data on Docking Algorithms
inferredcites →https://doi.org/10.1021/jm030580lopenalex-snapshot
The PDBbind Database: Collection of Binding Affinities for Protein−Ligand Complexes with Known Three-Dimensional Structures
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm048957qopenalex-snapshot
The PDBbind Database: Methodologies and Updates
inferredcites →https://doi.org/10.1021/jm050040jopenalex-snapshot
Parameter Estimation for Scoring Protein−Ligand Interactions Using Negative Training Data
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm051197eopenalex-snapshot
MolDock: A New Technique for High-Accuracy Molecular Docking
inferredcites →https://doi.org/10.1021/jm051256oopenalex-snapshot
Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1021/jm061277yopenalex-snapshot
Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance
inferredcites →https://doi.org/10.1021/jp9537926openalex-snapshot
Self-Consistent, Free Energy Based Approximation To Calculate pH Dependent Electrostatic Effects in Proteins
inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1007913026166openalex-snapshot
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inferredcites →https://doi.org/10.1038/sj.bjp.0707515openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.472061openalex-snapshot
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inferredcites →https://doi.org/10.1080/08927029308022161openalex-snapshot
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inferredcites →https://doi.org/10.1093/nar/gkj039openalex-snapshot
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inferredcites →https://doi.org/10.1134/s0006297908010082openalex-snapshot
Molecular modeling studies of substrate binding by penicillin acylase
inferredcites →https://doi.org/10.2174/138920306778559412openalex-snapshot
eHiTS: An Innovative Approach to the Docking and Scoring Function Problems
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inferred← citeshttps://doi.org/10.1021/acs.jafc.4c05435openalex-snapshot
Assessment of the Interaction of Acetylcholinesterase Binding with Bioactive Compounds from Coffee and Coffee Fractions Digested In Vitro in the Gastrointestinal Tract
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00303openalex-snapshot
vsFilt: A Tool to Improve Virtual Screening by Structural Filtration of Docking Poses
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00463openalex-snapshot
Combined Structure and Ligand-Based Design of Selective Acetylcholinesterase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01212openalex-snapshot
Quantum Mechanical-Cluster Approach to Solve the Bioisosteric Replacement Problem in Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01982openalex-snapshot
ESSENCE-Dock: A Consensus-Based Approach to Enhance Virtual Screening Enrichment in Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c02255openalex-snapshot
Structure-Based Discovery of High-Affinity Small Molecule Ligands and Development of Tool Probes to Study the Role of Chitinase-3-Like Protein 1
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.6b00979openalex-snapshot
Tyrosyl-DNA Phosphodiesterase 1 Inhibitors: Usnic Acid Enamines Enhance the Cytotoxic Effect of Camptothecin
inferred← citeshttps://doi.org/10.1021/acs.jpcb.7b10749openalex-snapshot
Antibodies as Carrier Molecules: Encapsulating Anti-Inflammatory Drugs inside Herceptine
inferred← citeshttps://doi.org/10.1021/acsfoodscitech.6c00400openalex-snapshot
Potent IgE-Mediated Allergenic Reduction in Human Serum by Casein–Polyphenol Conjugates Makes Personalized Oral Immunotherapy Credible
inferred← citeshttps://doi.org/10.1021/acsomega.5c01250openalex-snapshot
Unveiling the Potential of Morpholinium Surface Active Ionic Liquids for Epidermal Growth Factor Receptor Inhibition: Synthesis, Integrating Molecular Docking, Dynamics, and In Vitro Studies
inferred← citeshttps://doi.org/10.1021/ci100473dopenalex-snapshot
Global Free Energy Scoring Functions Based on Distance-Dependent Atom-Type Pair Descriptors
inferred← citeshttps://doi.org/10.1021/ci200034yopenalex-snapshot
CSAR Scoring Challenge Reveals the Need for New Concepts in Estimating Protein–Ligand Binding Affinity
inferred← citeshttps://doi.org/10.1021/ci200269qopenalex-snapshot
CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions
inferred← citeshttps://doi.org/10.1021/ci500647fopenalex-snapshot
An Accurate Metalloprotein-Specific Scoring Function and Molecular Docking Program Devised by a Dynamic Sampling and Iteration Optimization Strategy
inferred← citeshttps://doi.org/10.1038/leu.2014.326openalex-snapshot
PF-114, a potent and selective inhibitor of native and mutated BCR/ABL is active against Philadelphia chromosome-positive (Ph+) leukemias harboring the T315I mutation
inferred← citeshttps://doi.org/10.1038/s41467-018-08015-xopenalex-snapshot
SREBP-dependent lipidomic reprogramming as a broad-spectrum antiviral target
inferred← citeshttps://doi.org/10.1038/s41598-020-72113-4openalex-snapshot
Structure-based inhibitors targeting the alpha-helical domain of the Spiroplasma melliferum histone-like HU protein
inferred← citeshttps://doi.org/10.1038/s41598-024-57506-zopenalex-snapshot
THOUSAND-GRAIN WEIGHT 6, which is an IAA-glucose hydrolase, preferentially recognizes the structure of the indole ring
inferred← citeshttps://doi.org/10.1038/s41598-025-96457-xopenalex-snapshot
Discovery of Z1362873773: a novel fascin inhibitor from a large chemical library for colorectal cancer
inferred← citeshttps://doi.org/10.1039/c3cp44697bopenalex-snapshot
A rapid identification of hit molecules for target proteins via physico-chemical descriptors
inferred← citeshttps://doi.org/10.1039/d3nj03068gopenalex-snapshot
Computational insights on the antioxidant, antinitrosant, and xanthine oxidase inhibitory capacities of neobavaisoflavone
inferred← citeshttps://doi.org/10.1055/a-0681-7069openalex-snapshot
Inhibitory Effect of New Semisynthetic Usnic Acid Derivatives on Human Tyrosyl-DNA Phosphodiesterase 1
inferred← citeshttps://doi.org/10.1080/07391102.2012.677768openalex-snapshot
Molecular modeling of formate dehydrogenase: the formation of the Michaelis complex
inferred← citeshttps://doi.org/10.1080/07391102.2018.1475260openalex-snapshot
Human p38α mitogen-activated protein kinase in the Asp168-Phe169-Gly170-in (DFG-in) state can bind allosteric inhibitor Doramapimod
inferred← citeshttps://doi.org/10.1080/07391102.2023.2245039openalex-snapshot
Evaluation of Cordyceps militaris steroids as anti-inflammatory agents to combat the Covid-19 cytokine storm: a bioinformatics and structure-based drug designing approach
inferred← citeshttps://doi.org/10.1080/07391102.2023.2260483openalex-snapshot
Lead identification against Mycobacterium tuberculosis using highly enriched active molecules against pantothenate synthetase
inferred← citeshttps://doi.org/10.1080/07391102.2024.2349527openalex-snapshot
Enhancing MD simulations: ASGARD’s automated analysis for GROMACS
inferred← citeshttps://doi.org/10.1080/07391102.2024.2423380openalex-snapshot
TOLEDO: enhancing Maestro GUI for non-expert users to perform massive MD simulations
inferred← citeshttps://doi.org/10.1080/07391102.2024.2424993openalex-snapshot
Synthesis, biological evaluation, and in silico studies of lantadene-derived pentacyclic triterpenoids as anticancer agents targeting IKK-β
inferred← citeshttps://doi.org/10.1080/07391102.2025.2499671openalex-snapshot
Catechins anti-diabetic actions are mediated via multiple receptors, a mechanism deduced via molecular docking and dynamic simulations
inferred← citeshttps://doi.org/10.1080/14756366.2022.2048378openalex-snapshot
6-Amino-2,4,5-trimethylpyridin-3-ol and 2-amino-4,6-dimethylpyrimidin-5-ol derivatives as selective fibroblast growth factor receptor 4 inhibitors: design, synthesis, molecular docking, and anti-hepatocellular carcinoma efficacy evaluation
inferred← citeshttps://doi.org/10.1080/14756366.2024.2394895openalex-snapshot
Expanding the inhibitor space of the WWP1 and WWP2 HECT E3 ligases
inferred← citeshttps://doi.org/10.1080/17460441.2019.1552936openalex-snapshot
Advances in distributed computing with modern drug discovery
inferred← citeshttps://doi.org/10.1080/17460441.2022.2147503openalex-snapshot
Virtual screening and zebrafish models in tandem, for drug discovery and development
inferred← citeshttps://doi.org/10.1093/bib/bbac087openalex-snapshot
FitDock: protein–ligand docking by template fitting
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/jxb/eraf092openalex-snapshot
Phenylacetic acid metabolism in land plants: novel pathways and metabolites
inferred← citeshttps://doi.org/10.1093/jxb/eraf094openalex-snapshot
A monomer–dimer switch modulates the activity of plant adenosine kinase
inferred← citeshttps://doi.org/10.1093/protein/gzs068openalex-snapshot
Bioinformatic analysis of alpha/beta-hydrolase fold enzymes reveals subfamily-specific positions responsible for discrimination of amidase and lipase activities
inferred← citeshttps://doi.org/10.1111/febs.12054openalex-snapshot
Molecular modeling of different substrate‐binding modes and their role in penicillin acylase catalysis
inferred← citeshttps://doi.org/10.1111/febs.15610openalex-snapshot
Catalytic and lectin domains in neuraminidase A from Streptococcus pneumoniae are capable of an intermolecular assembly: Implications for biofilm formation
inferred← citeshttps://doi.org/10.1111/j.1742-4658.2011.08127.xopenalex-snapshot
Structural basis for substrate recognition by Erwinia chrysanthemi GH30 glucuronoxylanase
inferred← citeshttps://doi.org/10.1117/12.2523104openalex-snapshot
Docking as a way to analyze biomedical data
inferred← citeshttps://doi.org/10.1126/sciadv.aba7910openalex-snapshot
Viruses harness YxxØ motif to interact with host AP2M1 for replication: A vulnerable broad-spectrum antiviral target
inferred← citeshttps://doi.org/10.1134/s0006297910120047openalex-snapshot
Novel inhibitors of glyceraldehyde-3-phosphate dehydrogenase: Covalent modification of NAD-binding site by aromatic thiols
inferred← citeshttps://doi.org/10.1134/s0006297911020027openalex-snapshot
Investigation of formate transport through the substrate channel of formate dehydrogenase by steered molecular dynamics simulations
inferred← citeshttps://doi.org/10.1134/s0006297918020074openalex-snapshot
2,5-Diketopiperazines: A New Class of Poly(ADP-ribose)polymerase Inhibitors
inferred← citeshttps://doi.org/10.1134/s0006297920010095openalex-snapshot
Modeling of the Enzyme—Substrate Complexes of Human Poly(ADP-Ribose) Polymerase 1
inferred← citeshttps://doi.org/10.1134/s0006297922050054openalex-snapshot
Modeling the Structure of Human tRNA-Guanine Transglycosylase in Complex with 7-Methylguanine and Revealing the Factors that Determine the Enzyme Interaction with Inhibitors
inferred← citeshttps://doi.org/10.1134/s0006297922080132openalex-snapshot
Inhibitory Effects of 7-Methylguanine and Its Metabolite 8-Hydroxy-7-Methylguanine on Human Poly(ADP-Ribose) Polymerase 1
inferred← citeshttps://doi.org/10.1134/s0006297924090086openalex-snapshot
A New Approach for Studying Poly(ADP-Ribose) Polymerase Inhibitors Using Permeabilized Adherent Cells
inferred← citeshttps://doi.org/10.1134/s000629792460354xopenalex-snapshot
Inhibitors of Transketolase from Mycobacterium tuberculosis Targeted towards both the Diphosphate Binding Site and an Adjacent Hydrophobic Subsite
inferred← citeshttps://doi.org/10.1134/s0026893311030228openalex-snapshot
Improved procedure of the search for poly(ADP-Ribose) polymerase-1 potential inhibitors with the use of the molecular docking approach
inferred← citeshttps://doi.org/10.1134/s003602441211012xopenalex-snapshot
Complex formation of Zn-, Ni-, and Pd-derivatives of purpurin-18 with serum albumin
inferred← citeshttps://doi.org/10.1134/s1054661816020152openalex-snapshot
A two-phase solution procedure using mixtures of algorithms in the structure–property problem
inferred← citeshttps://doi.org/10.1134/s106377451105004xopenalex-snapshot
From gene to structure: The protein factory of the NBICS Centre of Kurchatov Institute
inferred← citeshttps://doi.org/10.1134/s1063774520060048openalex-snapshot
Inhibitor Targeting the Interface between Monomers of HU Protein from Spiroplasma melliferum Disrupts Conformational Dynamics and DNA-Binding Properties of the Protein
inferred← citeshttps://doi.org/10.1134/s1068162010040023openalex-snapshot
Molecular docking: The role of noncovalent interactions in the formation of protein-nucleotide and protein-peptide complexes
inferred← citeshttps://doi.org/10.1142/s0219720016410080openalex-snapshot
Parallel workflow manager for non-parallel bioinformatic applications to solve large-scale biological problems on a supercomputer
inferred← citeshttps://doi.org/10.1145/3229710.3229731openalex-snapshot
Accelerating Drugs Discovery with Deep Reinforcement Learning
inferred← citeshttps://doi.org/10.1155/2012/976385openalex-snapshot
Virtual Interactomics of Proteins from Biochemical Standpoint
inferred← citeshttps://doi.org/10.1186/1471-2105-12-s13-s23openalex-snapshot
In silico modification of suberoylanilide hydroxamic acid (SAHA) as potential inhibitor for class II histone deacetylase (HDAC)
inferred← citeshttps://doi.org/10.1186/s13065-019-0631-6openalex-snapshot
Designing, synthesis and characterization of 2-aminothiazole-4-carboxylate Schiff bases; antimicrobial evaluation against multidrug resistant strains and molecular docking
inferred← citeshttps://doi.org/10.13005/ojc/410609openalex-snapshot
Pristimerin Suppresses STAT3 Signaling in Colorectal Cancer Cells by Targeting JAK2: In Silico and In Vitro Evidence
inferred← citeshttps://doi.org/10.1371/journal.pone.0083968openalex-snapshot
The Inhibitory Effects of Bioactive Compounds of Tomato Juice Binding to Hepatic HMGCR: In Vivo Study and Molecular Modelling
inferred← citeshttps://doi.org/10.1371/journal.pone.0165463openalex-snapshot
Identification of an Allosteric Binding Site on Human Lysosomal Alpha-Galactosidase Opens the Way to New Pharmacological Chaperones for Fabry Disease
inferred← citeshttps://doi.org/10.1371/journal.pone.0351423openalex-snapshot
Antioxidant, antibacterial, in vitro, and in silico α-glucosidase inhibition activities and chemical profiling of Usnea cornuta Korb
inferred← citeshttps://doi.org/10.14529/jsfi220207openalex-snapshot
Search for Ligands Complementary to the 430-cavity of Influenza Virus Neuraminidase by Virtual Screening
inferred← citeshttps://doi.org/10.1517/17460441.2013.794780openalex-snapshot
Automated docking for novel drug discovery
inferred← citeshttps://doi.org/10.18097/pbmc20247006456openalex-snapshot
Homology modeling of the orthoflavivirus NS1 protein for virtual screening of potential ligands
inferred← citeshttps://doi.org/10.18255/1818-1015-2014-5-93-101openalex-snapshot
Application of Numerical Optimization Methods to Perform Molecular Docking on Graphics Processing Units
inferred← citeshttps://doi.org/10.2139/ssrn.5129262openalex-snapshot
Curing Strategies and Bioactive Peptide Generation in Ham: In Vitro and in Silico Evaluation
inferred← citeshttps://doi.org/10.2139/ssrn.7344654openalex-snapshot
Artificial Intelligence driven simulation of propranolol binding to fish adrenergic receptors: disclosing a Molecular Initiating Event in the Adverse Outcome Pathway for environmental risk assessment of pharmaceuticals
inferred← citeshttps://doi.org/10.2174/0929867311320180002openalex-snapshot
Protein-Ligand Docking in the New Millennium – A Retrospective of 10 Years in the Field
inferred← citeshttps://doi.org/10.2174/1381612829666221121151713openalex-snapshot
Computational Investigation of Ligand Binding of Flavonoids in Cytochrome P450 Receptors
inferred← citeshttps://doi.org/10.2174/1568026622666220701091339openalex-snapshot
Machine Learning and Artificial Intelligence: A Paradigm Shift in Big Data-Driven Drug Design and Discovery
inferred← citeshttps://doi.org/10.2174/157340909789577856openalex-snapshot
Modeling Reality for Optimal Docking of Small Molecules to Biological Targets
inferred← citeshttps://doi.org/10.2174/1573409919666221031110341openalex-snapshot
Identification of Multi-kinase Allosteric Inhibitors of Oncogenic Targets EGFR1, PI3K, and BRAF Kinase
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-jh1kkopenalex-snapshot
A new protein-ligand docking software with an improved method of molecular conformation optimization
inferred← citeshttps://doi.org/10.26434/chemrxiv.12517535openalex-snapshot
Deciphering the Binding Mechanism of Dexamethasone Against SARS-CoV-2 Main Protease: Computational Molecular Modelling Approach
inferred← citeshttps://doi.org/10.26434/chemrxiv.12517535.v1openalex-snapshot
Deciphering the Binding Mechanism of Dexamethasone Against SARS-CoV-2 Main Protease: Computational Molecular Modelling Approach
inferred← citeshttps://doi.org/10.3103/s0146411616070051openalex-snapshot
Application of numerical optimization methods to molecular docking on graphics processing units
inferred← citeshttps://doi.org/10.32607/20758251-2012-4-2-80-86openalex-snapshot
Construction of a Full-Atomic Mechanistic Model of Human Apurinic/Apyrimidinic Endonuclease APE1 for Virtual Screening of Novel Inhibitors
inferred← citeshttps://doi.org/10.32607/20758251-2015-7-2-57-63openalex-snapshot
Search for Human Lactate Dehydrogenase A Inhibitors Using Structure-Based Modeling
inferred← citeshttps://doi.org/10.32607/20758251-2016-8-2-108-115openalex-snapshot
Inhibition of Poly(ADP-Ribose) Polymerase by Nucleic Acid Metabolite 7-Methylguanine
inferred← citeshttps://doi.org/10.32607/20758251-2016-8-3-118-122openalex-snapshot
Identification of New Structural Fragments for the Design of Lactate Dehydrogenase A Inhibitors
inferred← citeshttps://doi.org/10.32607/20758251-2017-9-2-59-66openalex-snapshot
Structure Modeling of Human TyrosylDNA Phosphodiesterase 1 and Screening for Its Inhibitors
inferred← citeshttps://doi.org/10.32607/actanaturae.15709openalex-snapshot
Search for Inhibitors of Mycobacterium tuberculosis Transketolase in a Series of Sulfo-Substituted Compounds
inferred← citeshttps://doi.org/10.32657/10356/69603openalex-snapshot
Exploiting receptor flexibility to improve the accuracy of structure-based virtual screening
inferred← citeshttps://doi.org/10.3390/antibiotics8020073openalex-snapshot
Size and Flexibility Define the Inhibition of the H3N2 Influenza Endonuclease Enzyme by Calix[n]arenes
inferred← citeshttps://doi.org/10.3390/antiox12091669openalex-snapshot
Exploring the Antioxidant Properties of Caffeoylquinic and Feruloylquinic Acids: A Computational Study on Hydroperoxyl Radical Scavenging and Xanthine Oxidase Inhibition
inferred← citeshttps://doi.org/10.3390/antiox13101154openalex-snapshot
Antioxidant Activity and Hypoallergenicity of Egg Protein Matrices Containing Polyphenols from Citrus Waste
inferred← citeshttps://doi.org/10.3390/applbiosci1030017openalex-snapshot
The Role of Phorbol Diesters in Mediating Human Placental Aromatase Cytochrome P450 Activity
inferred← citeshttps://doi.org/10.3390/biom10020305openalex-snapshot
Phytochemicals in Garlic Extract Inhibit Therapeutic Enzyme DPP-4 and Induce Skeletal Muscle Cell Proliferation: A Possible Mechanism of Action to Benefit the Treatment of Diabetes Mellitus
inferred← citeshttps://doi.org/10.3390/cancers13061201openalex-snapshot
Bioinformatic Analysis of the Nicotinamide Binding Site in Poly(ADP-Ribose) Polymerase Family Proteins
inferred← citeshttps://doi.org/10.3390/cancers15153766openalex-snapshot
Imidazole-4-N-acetamide Derivatives as a Novel Scaffold for Selective Targeting of Cyclin Dependent Kinases
inferred← citeshttps://doi.org/10.3390/electrochem2020021openalex-snapshot
Efficient Electrocatalytic Approach to Spiro[Furo[3,2-b]pyran-2,5′-pyrimidine] Scaffold as Inhibitor of Aldose Reductase
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