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Feasibility of Using Molecular Docking-Based Virtual Screening for Searching Dual Target Kinase Inhibitors
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Multiple protein sequence alignment from tertiary structure comparison: Assignment of global and residue confidence levels
inferredcites →https://doi.org/10.1007/s10822-008-9168-9openalex-snapshot
Multiple protein structures and multiple ligands: effects on the apparent goodness of virtual screening results
inferredcites →https://doi.org/10.1007/s11095-010-0065-2openalex-snapshot
In-Silico Approaches to Multi-target Drug Discovery
inferredcites →https://doi.org/10.1007/s12154-009-0023-9openalex-snapshot
Measuring and interpreting the selectivity of protein kinase inhibitors
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VMD: Visual molecular dynamics
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Multi-target therapeutics: when the whole is greater than the sum of the parts
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Managing protein flexibility in docking and its applications
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Flexible ligand docking to multiple receptor conformations: a practical alternative
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The efficiency of multi-target drugs: the network approach might help drug design
inferredcites →https://doi.org/10.1016/s1359-6446(02)02290-0openalex-snapshot
Structural biology in drug design: selective protein kinase inhibitors
inferredcites →https://doi.org/10.1016/s1359-6446(04)03163-0openalex-snapshot
From magic bullets to designed multiple ligands
inferredcites →https://doi.org/10.1021/cb100410mopenalex-snapshot
Discovery of a Potential Allosteric Ligand Binding Site in CDK2
inferredcites →https://doi.org/10.1021/ci1002813openalex-snapshot
Molecular Docking and Pharmacophore Filtering in the Discovery of Dual-Inhibitors for Human Leukotriene A4 Hydrolase and Leukotriene C4 Synthase
inferredcites →https://doi.org/10.1021/ci1005004openalex-snapshot
Profile-QSAR: A Novel meta-QSAR Method that Combines Activities across the Kinase Family To Accurately Predict Affinity, Selectivity, and Cellular Activity
inferredcites →https://doi.org/10.1021/ci200314jopenalex-snapshot
Kinase-Kernel Models: Accurate In silico Screening of 4 Million Compounds Across the Entire Human Kinome
inferredcites →https://doi.org/10.1021/ci200607fopenalex-snapshot
Dissecting Kinase Profiling Data to Predict Activity and Understand Cross-Reactivity of Kinase Inhibitors
inferredcites →https://doi.org/10.1021/ci300073mopenalex-snapshot
Virtual Target Screening: Validation Using Kinase Inhibitors
inferredcites →https://doi.org/10.1021/ci800138nopenalex-snapshot
Predicting Kinase Selectivity Profiles Using Free-Wilson QSAR Analysis
inferredcites →https://doi.org/10.1021/ci800289yopenalex-snapshot
Binding Site Similarity Analysis for the Functional Classification of the Protein Kinase Family
inferredcites →https://doi.org/10.1021/ci900176yopenalex-snapshot
QSAR Models for Predicting the Similarity in Binding Profiles for Pairs of Protein Kinases and the Variation of Models between Experimental Data Sets
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/jm0493717openalex-snapshot
Identification of Novel Parasitic Cysteine Protease Inhibitors Using Virtual Screening. 1. The ChemBridge Database
inferredcites →https://doi.org/10.1021/jm101195aopenalex-snapshot
Trends in Kinase Selectivity: Insights for Target Class-Focused Library Screening
inferredcites →https://doi.org/10.1021/jm701367ropenalex-snapshot
Development and Experimental Validation of a Docking Strategy for the Generation of Kinase-Targeted Libraries
inferredcites →https://doi.org/10.1021/jm800562dopenalex-snapshot
Target Flexibility: An Emerging Consideration in Drug Discovery and Design
inferredcites →https://doi.org/10.1021/jm901132vopenalex-snapshot
Selectively Nonselective Kinase Inhibition: Striking the Right Balance
inferredcites →https://doi.org/10.1021/jp003919dopenalex-snapshot
Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides
inferredcites →https://doi.org/10.1021/mp100179topenalex-snapshot
Virtual Screening of Selective Multitarget Kinase Inhibitors by Combinatorial Support Vector Machines
inferredcites →https://doi.org/10.1021/mp800010popenalex-snapshot
In Silico Drug Profiling of the Human Kinome Based on a Molecular Marker for Cross Reactivity
inferredcites →https://doi.org/10.1038/nbt1068openalex-snapshot
A small molecule–kinase interaction map for clinical kinase inhibitors
inferredcites →https://doi.org/10.1038/nbt1358openalex-snapshot
A quantitative analysis of kinase inhibitor selectivity
inferredcites →https://doi.org/10.1038/nrd1609openalex-snapshot
Multicomponent therapeutics for networked systems
inferredcites →https://doi.org/10.1038/nrd2130openalex-snapshot
Discovery and development of sorafenib: a multikinase inhibitor for treating cancer
inferredcites →https://doi.org/10.1038/nrd2541openalex-snapshot
High-throughput kinase profiling as a platform for drug discovery
inferredcites →https://doi.org/10.1038/nrd839openalex-snapshot
Glivec (STI571, imatinib), a rationally developed, targeted anticancer drug
inferredcites →https://doi.org/10.1073/pnas.0708800104openalex-snapshot
A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases
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/10.1126/science.287.5460.1960openalex-snapshot
Drug Discovery: A Historical Perspective
inferredcites →https://doi.org/10.1158/0008-5472.can-04-1168openalex-snapshot
A Unique Structure for Epidermal Growth Factor Receptor Bound to GW572016 (Lapatinib)
inferredcites →https://doi.org/10.1182/blood-2006-07-035493openalex-snapshot
Dasatinib (BMS-354825) is active in Philadelphia chromosome–positive chronic myelogenous leukemia after imatinib and nilotinib (AMN107) therapy failure
inferredcites →https://doi.org/10.1186/1471-2105-11-339openalex-snapshot
Kinome-wide interaction modelling using alignment-based and alignment-independent approaches for kinase description and linear and non-linear data analysis techniques
inferredcites →https://doi.org/10.1200/jco.2005.02.2574openalex-snapshot
Activity of SU11248, a Multitargeted Inhibitor of Vascular Endothelial Growth Factor Receptor and Platelet-Derived Growth Factor Receptor, in Patients With Metastatic Renal Cell Carcinoma
inferredcites →https://doi.org/10.1371/journal.pone.0018845openalex-snapshot
Systematic Exploitation of Multiple Receptor Conformations for Virtual Ligand Screening
inferredcites →https://doi.org/10.1681/asn.v13suppl_1s7openalex-snapshot
Urine Macrophage Migration Inhibitory Factor Reflects the Severity of Renal Injury in Human Glomerulonephritis
inferredcites →https://doi.org/10.4049/jimmunol.1001767openalex-snapshot
A Small-Molecule Macrophage Migration Inhibitory Factor Antagonist Protects against Glomerulonephritis in Lupus-Prone NZB/NZW F1 and MRL/ lpr Mice
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/cbdv.202200328openalex-snapshot
A Perspective Study on the RTK, PI3K, B‐Raf, CDK and the Multi‐Protein Targeting in Medicinal Chemistry
inferred← citeshttps://doi.org/10.1002/cmdc.202400685openalex-snapshot
Structure‐Based Virtual Screening and Biological Characterization of Novel BACE‐1 and Amyloid‐β Aggregation Inhibitors
inferred← citeshttps://doi.org/10.1007/978-1-4939-2425-7_5openalex-snapshot
Structure-Based Computational Approaches for Small-Molecule Modulation of Protein-Protein Interactions
inferred← citeshttps://doi.org/10.1007/s00044-013-0774-2openalex-snapshot
Multitargeted molecular docking study of plant-derived natural products on phosphoinositide-3 kinase pathway components
inferred← citeshttps://doi.org/10.1007/s10930-025-10316-2openalex-snapshot
Structure, Mutation, Functional Domain Roles and Medical Implications of Glycerol Kinase
inferred← citeshttps://doi.org/10.1007/s11030-014-9524-8openalex-snapshot
Autogrid-based clustering of kinases: selection of representative conformations for docking purposes
inferred← citeshttps://doi.org/10.1016/j.bioorg.2020.103749openalex-snapshot
Potent arylamide derivatives as dual-target antifungal agents: Design, synthesis, biological evaluation, and molecular docking studies
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.02.009openalex-snapshot
Design, synthesis and biological evaluation of amide-pyridine derivatives as novel dual-target (SE, CYP51) antifungal inhibitors
inferred← citeshttps://doi.org/10.1016/j.drudis.2018.08.007openalex-snapshot
Selection of protein conformations for structure-based polypharmacology studies
inferred← citeshttps://doi.org/10.1016/j.ejmech.2017.10.021openalex-snapshot
Dual or multi-targeting inhibitors: The next generation anticancer agents
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Discovery of potent and novel smoothened antagonists via structure-based virtual screening and biological assays
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.112025openalex-snapshot
Dual-target kinase drug design: Current strategies and future directions in cancer therapy
inferred← citeshttps://doi.org/10.1016/j.jep.2017.07.023openalex-snapshot
Computational and experimental prediction of molecules involved in the anti-melanoma action of berberine
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.07.031openalex-snapshot
Comparison and analysis of the structures and binding modes of antifungal SE and CYP51 inhibitors
inferred← citeshttps://doi.org/10.1021/acs.est.7b00951openalex-snapshot
Side Chains of Parabens Modulate Antiandrogenic Activity: In Vitro and Molecular Docking Studies
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00188openalex-snapshot
Discovery of Novel and Selective Adenosine A2A Receptor Antagonists for Treating Parkinson’s Disease through Comparative Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c03810openalex-snapshot
Large Library Docking for Polypharmacology
inferred← citeshttps://doi.org/10.1021/ci400382ropenalex-snapshot
Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures
inferred← citeshttps://doi.org/10.1021/ci5002026openalex-snapshot
Enrichment of Chemical Libraries Docked to Protein Conformational Ensembles and Application to Aldehyde Dehydrogenase 2
inferred← citeshttps://doi.org/10.1021/ci500414bopenalex-snapshot
Assessing an Ensemble Docking-Based Virtual Screening Strategy for Kinase Targets by Considering Protein Flexibility
inferred← citeshttps://doi.org/10.1039/c4cp05440gopenalex-snapshot
Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitors
inferred← citeshttps://doi.org/10.1039/c5mb00088bopenalex-snapshot
Target specific proteochemometric model development for BACE1 – protein flexibility and structural water are critical in virtual screening
inferred← citeshttps://doi.org/10.1039/c5ra08609dopenalex-snapshot
Protein–ligand interaction study of signal transducer smoothened protein with different drugs: molecular docking and QM/MM calculations
inferred← citeshttps://doi.org/10.1039/c8ib00095fopenalex-snapshot
Structural insights and influence of V599 mutations on the overall dynamics of BRAF protein against its kinase domains
inferred← citeshttps://doi.org/10.1080/07391102.2017.1409651openalex-snapshot
Flavonoids as potent allosteric inhibitors of protein tyrosine phosphatase 1B: molecular dynamics simulation and free energy calculation
inferred← citeshttps://doi.org/10.1371/journal.pone.0107837openalex-snapshot
Search for β2 Adrenergic Receptor Ligands by Virtual Screening via Grid Computing and Investigation of Binding Modes by Docking and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.3390/molecules24030446openalex-snapshot
Novel Approach for the Search for Chemical Scaffolds with Activity at Both Acetylcholinesterase and the α7 Nicotinic Acetylcholine Receptor: A Perspective on Scaffolds with Dual Activity for the Treatment of Neurodegenerative Disorders
inferred← citeshttps://doi.org/10.3390/molecules25122872openalex-snapshot
Structure-Based Discovery of Dual-Target Hits for Acetylcholinesterase and the α7 Nicotinic Acetylcholine Receptors: In Silico Studies and In Vitro Confirmation
inferred← citeshttps://doi.org/10.4172/1948-5948.r1-005openalex-snapshot
Identification of Novel Hepatitis C Virus NS3-4A Protease Inhibitors by Virtual Screening Approach
inferred← citeshttps://doi.org/10.46382/mjbas.2022.6306openalex-snapshot
Docking Study of Altered Nelfinavir & Indinavir with Protease of Human Immunodeficiency Virus
inferred← citeshttps://doi.org/10.48048/tis.2022.3305openalex-snapshot
In silico Study of Chromane Ring Compound Rubranonoside from Plumeria rubra as Anticancer Potential
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