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An Integrated Virtual Screening Approach for VEGFR-2 Inhibitors

https://doi.org/10.1021/ci400429g
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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/chin.200536152openalex-snapshot
Novel 4‐Amino‐furo[2,3‐d]pyrimidines as Tie‐2 and VEGFR2 Dual Inhibitors.
inferredcites →https://doi.org/10.1002/cmdc.200900314openalex-snapshot
Comparison of Structure‐ and Ligand‐Based Virtual Screening Protocols Considering Hit List Complementarity and Enrichment Factors
inferredcites →https://doi.org/10.1002/jcc.10306openalex-snapshot
Detailed analysis of grid‐based molecular docking: A case study of CDOCKER—A CHARMm‐based MD docking algorithm
inferredcites →https://doi.org/10.1002/prot.10465openalex-snapshot
Improved protein–ligand docking using GOLD
inferredcites →https://doi.org/10.1002/prot.20921openalex-snapshot
MUSTANG: A multiple structural alignment algorithm
inferredcites →https://doi.org/10.1002/prot.21615openalex-snapshot
Molecular docking study of the interactions between the thioesterase domain of human fatty acid synthase and its ligands
inferredcites →https://doi.org/10.1002/prot.22234openalex-snapshot
Protonate3D: Assignment of ionization states and hydrogen coordinates to macromolecular structures
inferredcites →https://doi.org/10.1007/s10822-007-9165-4openalex-snapshot
Can we use docking and scoring for hit-to-lead optimization?
inferredcites →https://doi.org/10.1007/s10822-007-9167-2openalex-snapshot
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?
inferredcites →https://doi.org/10.1007/s10822-008-9196-5openalex-snapshot
Recommendations for evaluation of computational methods
inferredcites →https://doi.org/10.1007/s11030-012-9405-yopenalex-snapshot
De novo design of N-(pyridin-4-ylmethyl)aniline derivatives as KDR inhibitors: 3D-QSAR, molecular fragment replacement, protein-ligand interaction fingerprint, and ADMET prediction
inferredcites →https://doi.org/10.1016/j.bmcl.2005.03.034openalex-snapshot
Novel 4-amino-furo[2,3-d]pyrimidines as Tie-2 and VEGFR2 dual inhibitors
inferredcites →https://doi.org/10.1016/j.bmcl.2008.11.056openalex-snapshot
Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase
inferredcites →https://doi.org/10.1016/j.ddtec.2004.11.001openalex-snapshot
Fast similarity searching and screening hit analysis
inferredcites →https://doi.org/10.1016/j.ddtec.2010.12.003openalex-snapshot
Docking compared to 3D-pharmacophores: the scoring function challenge
inferredcites →https://doi.org/10.1016/j.ddtec.2013.02.002openalex-snapshot
Combination of ligand- and structure-based methods in virtual screening
inferredcites →https://doi.org/10.1016/j.drudis.2007.01.011openalex-snapshot
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
inferredcites →https://doi.org/10.1016/j.drudis.2010.03.013openalex-snapshot
Pharmacophore modeling and applications in drug discovery: challenges and recent advances
inferredcites →https://doi.org/10.1016/j.drudis.2012.11.015openalex-snapshot
Open Innovation in Drug Discovery research comes of age
inferredcites →https://doi.org/10.1016/j.drudis.2013.01.007openalex-snapshot
The holistic integration of virtual screening in drug discovery
inferredcites →https://doi.org/10.1016/j.jmgm.2006.08.002openalex-snapshot
Pharmacophore identification and virtual screening for methionyl-tRNA synthetase inhibitors
inferredcites →https://doi.org/10.1016/j.jmgm.2008.07.004openalex-snapshot
Towards more accurate pharmacophore modeling: Multicomplex-based comprehensive pharmacophore map and most-frequent-feature pharmacophore model of CDK2
inferredcites →https://doi.org/10.1016/s1359-6446(97)01163-xopenalex-snapshot
Virtual screening—an overview
inferredcites →https://doi.org/10.1021/ci020368aopenalex-snapshot
Use of Catalyst Pharmacophore Models for Screening of Large Combinatorial Libraries
inferredcites →https://doi.org/10.1021/ci049885eopenalex-snapshot
LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters
inferredcites →https://doi.org/10.1021/ci1002763openalex-snapshot
Improving VEGFR-2 Docking-Based Screening by Pharmacophore Postfiltering and Similarity Search Postprocessing
inferredcites →https://doi.org/10.1021/ci100492ropenalex-snapshot
Using Consensus-Shape Clustering To Identify Promiscuous Ligands and Protein Targets and To Choose the Right Query for Shape-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci200617dopenalex-snapshot
Ligand-Based Virtual Screening Approach Using a New Scoring Function
inferredcites →https://doi.org/10.1021/ci300030uopenalex-snapshot
Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening
inferredcites →https://doi.org/10.1021/ci400004eopenalex-snapshot
X-ray Crystallographic Structures as a Source of Ligand Alignment in 3D-QSAR
inferredcites →https://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
inferredcites →https://doi.org/10.1021/ci800110popenalex-snapshot
FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
inferredcites →https://doi.org/10.1021/ci800315dopenalex-snapshot
ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential
inferredcites →https://doi.org/10.1021/ci8003978openalex-snapshot
Better than Random? The Chemotype Enrichment Problem
inferredcites →https://doi.org/10.1021/ci8004226openalex-snapshot
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
inferredcites →https://doi.org/10.1021/ci900056copenalex-snapshot
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy
inferredcites →https://doi.org/10.1021/ci900204yopenalex-snapshot
LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening
inferredcites →https://doi.org/10.1021/jm020503aopenalex-snapshot
Kinases, Homology Models, and High Throughput Docking
inferredcites →https://doi.org/10.1021/jm030896topenalex-snapshot
Improving Structure-Based Virtual Screening by Multivariate Analysis of Scoring Data
inferredcites →https://doi.org/10.1021/jm049092jopenalex-snapshot
Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
inferredcites →https://doi.org/10.1021/jm300687eopenalex-snapshot
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
inferredcites →https://doi.org/10.1021/jm301085wopenalex-snapshot
Vascular Endothelial Growth Factor (VEGF) Receptors: Drugs and New Inhibitors
inferredcites →https://doi.org/10.1021/jm701097zopenalex-snapshot
Naphthamides as Novel and Potent Vascular Endothelial Growth Factor Receptor Tyrosine Kinase Inhibitors: Design, Synthesis, and Evaluation
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/10.1038/nrclinonc.2009.130openalex-snapshot
An overview of small-molecule inhibitors of VEGFR signaling
inferredcites →https://doi.org/10.1038/nrd3139openalex-snapshot
Virtual screening: an endless staircase?
inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
inferredcites →https://doi.org/10.1097/01.cot.0000428660.82475.b6openalex-snapshot
The 12-Hour Shift and Oncology Nurse Fatigue
inferredcites →https://doi.org/10.1097/01.cot.0000440851.26799.deopenalex-snapshot
Closing the Survivorship Care Gap
inferredcites →https://doi.org/10.1107/s0907444902003451openalex-snapshot
The Protein Data Bank
inferredcites →https://doi.org/10.1111/j.1747-0285.2012.01366.xopenalex-snapshot
Multicomplex‐Based Pharmacophore‐Guided 3D‐QSAR Studies of N‐Substituted 2′‐(Aminoaryl)Benzothiazoles as Aurora‐A Inhibitors
inferredcites →https://doi.org/10.1186/1758-2946-1-14openalex-snapshot
Optimal assignment methods for ligand-based virtual screening
inferredcites →https://doi.org/10.1517/13543784.16.1.83openalex-snapshot
VEGF/VEGFR signalling as a target for inhibiting angiogenesis
inferredcites →https://doi.org/10.2174/1381612043452721openalex-snapshot
Recent Development and Application of Virtual Screening in Drug Discovery: An Overview
inferredcites →https://doi.org/10.2174/1568026023393273openalex-snapshot
Small Molecule Inhibitors of KDR (VEGFR-2) Kinase: An Overview of Structure Activity Relationships
inferredcites →https://doi.org/10.4155/fmc.11.18openalex-snapshot
Integrating Structure-Based and Ligand-Based Approaches for Computational Drug Design
inferredcites →https://doi.org/10.4155/fmc.12.121openalex-snapshot
Development And Strategies Of VEGFR-2/KDR Inhibitors

What points at this work

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

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Improvements, trends, and new ideas in molecular docking: 2012–2013 in review
inferred← citeshttps://doi.org/10.1002/jmr.3104openalex-snapshot
Computer‐Aided Design of VEGFR ‐2 Inhibitors as Anticancer Agents: A Review
inferred← citeshttps://doi.org/10.1007/978-981-95-9777-2_9openalex-snapshot
Computational Approaches for Anticancer Drug Design
inferred← citeshttps://doi.org/10.1007/s11030-015-9592-4openalex-snapshot
Fragment virtual screening based on Bayesian categorization for discovering novel VEGFR-2 scaffolds
inferred← citeshttps://doi.org/10.1007/s11030-021-10323-2openalex-snapshot
Discovery of inhibitors targeting protein tyrosine phosphatase 1B using a combined virtual screening approach
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Novel conjugates of podophyllotoxin and coumarin: Synthesis, cytotoxicities, cell cycle arrest, binding CT DNA and inhibition of Topo IIβ
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Design, synthesis and evaluation of derivatives based on pyrimidine scaffold as potent Pan-Raf inhibitors to overcome resistance
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Discovery of potent Pan-Raf inhibitors with increased solubility to overcome drug resistance
inferred← citeshttps://doi.org/10.1016/j.lddd.2026.100419openalex-snapshot
Ligand-based pharmacophore modelling, molecular docking, and molecular dynamic studies of VEGFR2 inhibitors
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Protein flexibility oriented virtual screening strategy for JAK2 inhibitors
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Integrated pharmacophore‐based screening and docking strategy for identifying type II inhibitors of VEGFR‐2 kinase
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Recent advances in structure-based drug design and virtual screening of VEGFR tyrosine kinase inhibitors
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Benchmarking methods and data sets for ligand enrichment assessment in virtual screening
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Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage
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High-Throughput Screening of Metal–Organic Frameworks for Ethane–Ethylene Separation Using the Machine Learning Technique
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16α-Hydroxytrametenolic Acid from Poria cocos Improves Intestinal Barrier Function Through the Glucocorticoid Receptor-Mediated PI3K/Akt/NF-κB Pathway
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Discovery of Dual FGFR4 and EGFR Inhibitors by Machine Learning and Biological Evaluation
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Effective Reaction-Based De Novo Strategy for Kinase Targets: A Case Study on MERTK Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00484openalex-snapshot
Ensemble-Based Virtual Screening Led to the Discovery of New Classes of Potent Tyrosinase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00795openalex-snapshot
Potent Pan-Raf and Receptor Tyrosine Kinase Inhibitors Based on a Cyclopropyl Formamide Fragment Overcome Resistance
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Investigation of Crystal Structures in Structure-Based Virtual Screening for Protein Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01091openalex-snapshot
Discovery of Novel Potent VEGFR-2 Inhibitors Exerting Significant Antiproliferative Activity against Cancer Cell Lines
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.6b00302openalex-snapshot
Identification of Covalent Binding Sites Targeting Cysteines Based on Computational Approaches
inferred← citeshttps://doi.org/10.1021/acsomega.1c05519openalex-snapshot
In Silico and In Vitro Studies for Benzimidazole Anthelmintics Repurposing as VEGFR-2 Antagonists: Novel Mebendazole-Loaded Mixed Micelles with Enhanced Dissolution and Anticancer Activity
inferred← citeshttps://doi.org/10.1021/ci500114ropenalex-snapshot
Identification and Validation of Novel PERK Inhibitors
inferred← citeshttps://doi.org/10.1021/ci5005465openalex-snapshot
Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data
inferred← citeshttps://doi.org/10.1038/s41598-022-22992-6openalex-snapshot
The use of machine learning modeling, virtual screening, molecular docking, and molecular dynamics simulations to identify potential VEGFR2 kinase inhibitors
inferred← citeshttps://doi.org/10.1038/s41598-025-95464-2openalex-snapshot
Design and bioactivity evaluation of a novel autotaxin inhibitor with anti-hepatic fibrosis effects
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Towards computational design of zeolite catalysts for CO 2 reduction
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Rational design, synthesis, and biological evaluation of Pan-Raf inhibitors to overcome resistance
inferred← citeshttps://doi.org/10.1039/c7ra12259dopenalex-snapshot
Discovery of VEGFR2 inhibitors by integrating naïve Bayesian classification, molecular docking and drug screening approaches
inferred← citeshttps://doi.org/10.1039/d2cp00405dopenalex-snapshot
Accurate calculation of absolute free energy of binding for SHP2 allosteric inhibitors using free energy perturbation
inferred← citeshttps://doi.org/10.1039/d4md00574kopenalex-snapshot
Novel curcumin-based analogues as potential VEGFR2 inhibitors with promising metallic loading nanoparticles: synthesis, biological evaluation, and molecular modelling investigation
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Protein–ligand interaction-guided discovery of novel VEGFR-2 inhibitors
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Discovery of potent apoptosis signal-regulating kinase 1 inhibitors via integrated computational strategy and biological evaluation
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Computational assessment of pigment epithelium-derived factor as an anti-cancer protein during its interaction with the receptors
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Epigenetic target identification strategy based on multi-feature learning
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Molecular dynamics guided insight, binding free energy calculations and pharmacophore-based virtual screening for the identification of potential VEGFR2 inhibitors
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Discovery of cyanopyridine scaffold as novel indoleamine-2,3-dioxygenase 1 (IDO1) inhibitors through virtual screening and preliminary hit optimisation
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Discovery of novel coumarin derivatives as potent and orally bioavailable BRD4 inhibitors based on scaffold hopping
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Triterpenes from Poria cocos are revealed as potential retinoid X receptor selective agonists based on cell and in silico evidence
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Exploration for novel inhibitors showing back-to-front approach against VEGFR-2 kinase domain (4AG8) employing molecular docking mechanism and molecular dynamics simulations
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Ligand-Based Pharmacophore Modeling, Molecular Docking, and Molecular Dynamic Studies of Dual Tyrosine Kinase Inhibitor of EGFR and VEGFR2
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