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Virtual screening to enrich a compound collection with CDK2 inhibitors using docking, scoring, and composite scoring models
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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(19970715)18:9<1175::aid-jcc6>3.0.co;2-oopenalex-snapshot
Critical evaluation of search algorithms for automated molecular docking and database screening
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/10.1002/1097-0134(20001101)41:2<173::aid-prot30>3.0.co;2-3openalex-snapshot
DARWIN: A program for docking flexible molecules
inferredcites →https://doi.org/10.1002/jcc.540160409openalex-snapshot
A molecular mechanics/grid method for evaluation of ligand–receptor interactions
inferredcites →https://doi.org/10.1002/pro.5560070411openalex-snapshot
Flexible ligand docking using conformational ensembles
inferredcites →https://doi.org/10.1002/prot.10028openalex-snapshot
Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock
inferredcites →https://doi.org/10.1002/prot.20088openalex-snapshot
A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot
A Fast Flexible Docking Method using an Incremental Construction Algorithm
inferredcites →https://doi.org/10.1006/jmbi.2001.4551openalex-snapshot
FlexE: efficient molecular docking considering protein structure variations
inferredcites →https://doi.org/10.1007/bf00124474openalex-snapshot
Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities
inferredcites →https://doi.org/10.1007/s00894-002-0112-yopenalex-snapshot
Binding site characteristics in structure-based virtual screening: evaluation of current docking tools
inferredcites →https://doi.org/10.1016/1074-5521(95)90050-0openalex-snapshot
Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming
inferredcites →https://doi.org/10.1016/s0022-2836(95)80037-9openalex-snapshot
Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
inferredcites →https://doi.org/10.1016/s1074-5521(96)90093-9openalex-snapshot
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites
inferredcites →https://doi.org/10.1016/s1093-3263(01)00125-5openalex-snapshot
Consensus scoring for ligand/protein interactions
inferredcites →https://doi.org/10.1021/ci010025xopenalex-snapshot
How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment
inferredcites →https://doi.org/10.1021/ci030006iopenalex-snapshot
BHB: A Simple Knowledge-Based Scoring Function to Improve the Efficiency of Database Screening
inferredcites →https://doi.org/10.1021/ci049970mopenalex-snapshot
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
inferredcites →https://doi.org/10.1021/jm001044lopenalex-snapshot
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
inferredcites →https://doi.org/10.1021/jm010016fopenalex-snapshot
Discovery of Small-Molecule Inhibitors of Bcl-2 through Structure-Based Computer Screening
inferredcites →https://doi.org/10.1021/jm010548wopenalex-snapshot
Molecular Docking and High-Throughput Screening for Novel Inhibitors of Protein Tyrosine Phosphatase-1B
inferredcites →https://doi.org/10.1021/jm011112jopenalex-snapshot
Successful Virtual Screening for Novel Inhibitors of Human Carbonic Anhydrase: Strategy and Experimental Confirmation
inferredcites →https://doi.org/10.1021/jm0203783openalex-snapshot
Comparative Evaluation of 11 Scoring Functions for Molecular Docking
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/jm980527aopenalex-snapshot
Molecular Hashkeys: A Novel Method for Molecular Characterization and Its Application for Predicting Important Pharmaceutical Properties of Molecules
inferredcites →https://doi.org/10.1021/jm980536jopenalex-snapshot
A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach
inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
QXP: Powerful, rapid computer algorithms for structure-based drug design
inferredcites →https://doi.org/10.1023/a:1007996124545openalex-snapshot
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/0471266949.bmc140openalex-snapshot
Docking and Scoring in Drug Discovery
inferred← citeshttps://doi.org/10.1002/9783527645947.ch15openalex-snapshot
Prospects of Modulating Protein–Protein Interactions
inferred← citeshttps://doi.org/10.1007/978-1-4939-9145-7_6openalex-snapshot
In Silico Drug–Target Profiling
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_7openalex-snapshot
Bayesian Methods in Virtual Screening and Chemical Biology
inferred← citeshttps://doi.org/10.1007/bf02977321openalex-snapshot
Binding mode analysis of topoisomerase inhibitors, 6-arylamino-7-chloro-quinazoline-5,8-diones, within the cleavable complex of human topoisomerase I and DNA
inferred← citeshttps://doi.org/10.1007/s10822-007-9165-4openalex-snapshot
Can we use docking and scoring for hit-to-lead optimization?
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.10.016openalex-snapshot
An efficient tool for identifying inhibitors based on 3D-QSAR and docking using feature-shape pharmacophore of biologically active conformation – A case study with CDK2/CyclinA
inferred← citeshttps://doi.org/10.1016/j.jmgm.2006.05.001openalex-snapshot
Finding ligands for G protein-coupled receptors based on the protein–compound affinity matrix
inferred← citeshttps://doi.org/10.1021/ci060152zopenalex-snapshot
Noise Reduction Method for Molecular Interaction Energy: Application to in Silico Drug Screening and in Silico Target Protein Screening
inferred← citeshttps://doi.org/10.1021/ci700306sopenalex-snapshot
Improvement of Protein-Compound Docking Scores by Using Amino-Acid Sequence Similarities of Proteins
inferred← citeshttps://doi.org/10.1039/9781849735377-00171openalex-snapshot
Docking and Virtual Screening
inferred← citeshttps://doi.org/10.1071/ch09463openalex-snapshot
Binding Mode Prediction of PDE4 Inhibitors: A Comparison of Modelling Methods
inferred← citeshttps://doi.org/10.1080/14756366.2019.1693702openalex-snapshot
Identification of novel CDK2 inhibitors by a multistage virtual screening method based on SVM, pharmacophore and docking model
inferred← citeshttps://doi.org/10.1109/icodsa55874.2022.9862929openalex-snapshot
Classification of CDK2 Inhibitor as Anti-Cancer Agent by Using Simulated Annealing-Support Vector Machine Methods
inferred← citeshttps://doi.org/10.1158/1535-7163.mct-06-0021openalex-snapshot
Synthetic curcuminoids modulate the arachidonic acid metabolism of human platelet 12-lipoxygenase and reduce sprout formation of human endothelial cells
inferred← citeshttps://doi.org/10.1186/s13065-024-01130-5openalex-snapshot
Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies
inferred← citeshttps://doi.org/10.17192/z2007.0753openalex-snapshot
Leitstrukturoptimierung für Antiprotozoika und Erfolgreiche Leitstruktursuche für Metalloproteinasen: Ein Fragment-basiertes Virtuelles Screening Verfahren
inferred← citeshttps://doi.org/10.2174/1389557520666200204121129openalex-snapshot
Consensus Analyses in Molecular Docking Studies Applied to Medicinal Chemistry
inferred← citeshttps://doi.org/10.6084/m9.figshare.25210675openalex-snapshot
Additional file 1 of Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies
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