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Protein Structures in Virtual Screening: A Case Study with CDK2
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1 of the 44 references listed on this page is in the Retraction Watch database as retracted (export 2026-11-11): 10.1126/science.291.5501.134 (notice 2002-12-20).
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Outgoing claims: the papers this work cites, builds on, or argues with.
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SU9516: biochemical analysis of cdk inhibition and crystal structure in complex with cdk2
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High-throughput docking as a source of novel drug leads
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Computational approaches to structure-based ligand design
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Cyclin-dependent kinase 4 inhibitors as a treatment for cancer. Part 1: identification and optimisation of substituted 4,6-Bis anilino pyrimidines
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Imidazo[1,2-a]pyridines: A potent and selective class of cyclin-Dependent kinase inhibitors identified through structure-Based hybridisation
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Structure-Based design of 2-Arylamino-4-cyclohexylmethyl-5-nitroso-6-aminopyrimidine inhibitors of cyclin-Dependent kinases 1 and 2
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Inhibitor Binding to Active and Inactive CDK2
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Inhibition of cyclin-dependent kinases, GSK-3β and CK1 by hymenialdisine, a marine sponge constituent
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Consensus scoring for ligand/protein interactions
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LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites
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Lead discovery using molecular docking
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Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
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Crystal Structure of Human Cyclin-Dependent Kinase 2 in Complex with the Adenine-Derived Inhibitor H717
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Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
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Oxindole-Based Inhibitors of Cyclin-Dependent Kinase 2 (CDK2): Design, Synthesis, Enzymatic Activities, and X-ray Crystallographic Analysis
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Probing the ATP Ribose-Binding Domain of Cyclin-Dependent Kinases 1 and 2 withO6-Substituted Guanine Derivatives
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Lessons in Molecular Recognition: The Effects of Ligand and Protein Flexibility on Molecular Docking Accuracy
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Evaluation of Docking Performance: Comparative Data on Docking Algorithms
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Assessing Scoring Functions for Protein−Ligand Interactions
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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Improving Structure-Based Virtual Screening by Multivariate Analysis of Scoring Data
inferredcites →https://doi.org/10.1021/jm049756popenalex-snapshot
Soft Docking and Multiple Receptor Conformations in Virtual Screening
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High-Resolution Crystal Structures of Human Cyclin-Dependent Kinase 2 with and without ATP: Bound Waters and Natural Ligand as Guides for Inhibitor Design
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Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
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Binding Mode of the 4-Anilinoquinazoline Class of Protein Kinase Inhibitor: X-ray Crystallographic Studies of 4-Anilinoquinazolines Bound to Cyclin-Dependent Kinase 2 and p38 Kinase
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Identification of Novel Purine and Pyrimidine Cyclin-Dependent Kinase Inhibitors with Distinct Molecular Interactions and Tumor Cell Growth Inhibition Profiles
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Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase
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Mechanism of CDK activation revealed by the structure of a cyclinA-CDK2 complex
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Protein kinase inhibition by staurosporine revealed in details of the molecular interaction with CDK2
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Structure of a kinetic protein folding intermediate by equilibrium amide exchange
inferredcites →https://doi.org/10.1038/nsb842openalex-snapshot
Structure-based design of a potent purine-based cyclin-dependent kinase inhibitor
inferredcites →https://doi.org/10.1074/jbc.m102034200openalex-snapshot
The Cyclin-dependent Kinases cdk2 and cdk5 Act by a Random, Anticooperative Kinetic Mechanism
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Inhibition of Cyclin‐Dependent Kinases by Purine Analogues
inferredcites →https://doi.org/10.1124/mol.57.3.474openalex-snapshot
A Single Glycine Residue at the Entrance to the First Membrane-Spanning Domain of the γ-Aminobutyric Acid Type A Receptor β2Subunit Affects Allosteric Sensitivity to GABA and Anesthetics
inferredcites →https://doi.org/10.1126/science.281.5376.538openalex-snapshot
Synthesis of Macroporous Minerals with Highly Ordered Three-Dimensional Arrays of Spheroidal Voids
inferredcites →https://doi.org/10.1126/science.291.5501.134openalex-snapshot
Prevention of Chemotherapy-Induced Alopecia in Rats by CDK Inhibitors
inferredcites →https://doi.org/10.1146/annurev.biophys.32.110601.142532openalex-snapshot
Molecular Recognition and Docking Algorithms
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Discovery and Design of Protein Kinase Inhibitors: Targeting the Cell Cycle in Oncology
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Refined Docking as a Valuable Tool for Lead Optimization: Application to Histamine H3 Receptor Antagonists
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Modeling and Selection of Flexible Proteins for Structure‐Based Drug Design: Backbone and Side Chain Movements in p38 MAPK
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Software Infrastructure for Computer‐aided Drug Discovery and Development, a Practical Example with Guidelines
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How to choose relevant multiple receptor conformations for virtual screening: a test case of Cdk2 and normal mode analysis
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Evaluation of the utility of homology models in high throughput docking
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VSDMIP: virtual screening data management on an integrated platform
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Design, synthesis and evaluation of thieno[3,2-d]pyrimidine derivatives as novel potent CDK7 inhibitors
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The identification of novel PLC-γ inhibitors using virtual high throughput screening
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Discovery of a potent CDK2 inhibitor with a novel binding mode, using virtual screening and initial, structure-guided lead scoping
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Synthesis and evaluation of pyrazolo[1,5-b]pyridazines as selective cyclin dependent kinase inhibitors
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Towards improving compound selection in structure-based virtual screening
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Molecular mechanism of serotonin transporter inhibition elucidated by a new flexible docking protocol
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Recent advances on CDK inhibitors: An insight by means of in silico methods
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Discovery and optimization of thieno[3,2-d]pyrimidine derivatives as highly selective inhibitors of cyclin-dependent kinase 7
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Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints
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A Multivariate Approach to Investigate Docking Parameters' Effects on Docking Performance
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FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
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Kinase-Targeted Library Design through the Application of the PharmPrint Methodology
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Consistent Improvement of Cross-Docking Results Using Binding Site Ensembles Generated with Elastic Network Normal Modes
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Recipes for the Selection of Experimental Protein Conformations for Virtual Screening
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Role of Interactions and Volume Variation in Discriminating Active and Inactive Forms of Cyclin‐Dependent Kinase‐2 Inhibitor Complexes
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Molecular docking: The role of noncovalent interactions in the formation of protein-nucleotide and protein-peptide complexes
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Combining docking with pharmacophore filtering for improved virtual screening
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High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations
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Structure-Based Virtual Screening of FGFR Inhibitors
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SELECTION OF BEST CRYSTAL STRUCTURE FOR INITIATING DOCKING-BASED VIRTUAL SCREENING STUDIES OF CDK2 INHIBITORS: A CROSS-DOCKING AND DUD SET VALIDATION APPROACH
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