On the public citation graph
Application of Docking and QM/MM-GBSA Rescoring to Screen for Novel Myt1 Kinase Inhibitors
0 signed · 110 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/jcc.10120openalex-snapshot
Accelerated Poisson–Boltzmann calculations for static and dynamic systems
inferredcites →https://doi.org/10.1002/jcc.10128openalex-snapshot
Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation
inferredcites →https://doi.org/10.1002/jcc.20035openalex-snapshot
Development and testing of a general amber force field
inferredcites →https://doi.org/10.1002/jcc.21372openalex-snapshot
Fast and accurate predictions of binding free energies using MM‐PBSA and MM‐GBSA
inferredcites →https://doi.org/10.1002/jcc.21666openalex-snapshot
Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking
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/s002140050460openalex-snapshot
Application of a pairwise generalized Born model to proteins and nucleic acids: inclusion of salt effects
inferredcites →https://doi.org/10.1016/0021-9991(77)90098-5openalex-snapshot
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
inferredcites →https://doi.org/10.1016/j.bmcl.2011.11.064openalex-snapshot
In vitro and in silico studies on substrate recognition and acceptance of human PKMYT1, a Cdk1 inhibitory kinase
inferredcites →https://doi.org/10.1016/j.ejmech.2008.09.027openalex-snapshot
Receptor-based 3D-QSAR studies of checkpoint Wee1 kinase inhibitors
inferredcites →https://doi.org/10.1016/j.ejmech.2012.06.007openalex-snapshot
Evaluation of potential Myt1 kinase inhibitors by TR-FRET based binding assay
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/s0092-8674(00)81871-1openalex-snapshot
p53, the Cellular Gatekeeper for Growth and Division
inferredcites →https://doi.org/10.1021/ci1002153openalex-snapshot
Postprocessing of Protein−Ligand Docking Poses Using Linear Response MM-PB/SA: Application to Wee1 Kinase Inhibitors
inferredcites →https://doi.org/10.1021/ci100275aopenalex-snapshot
Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1021/ci100354xopenalex-snapshot
Postprocessing of Docked Protein−Ligand Complexes Using Implicit Solvation Models
inferredcites →https://doi.org/10.1021/ci200033nopenalex-snapshot
A Molecular Mechanics Approach to Modeling Protein–Ligand Interactions: Relative Binding Affinities in Congeneric Series
inferredcites →https://doi.org/10.1021/ci700470copenalex-snapshot
Investigation of MM-PBSA Rescoring of Docking Poses
inferredcites →https://doi.org/10.1021/ct100315gopenalex-snapshot
Mixed Quantum Mechanics/Molecular Mechanics Scoring Function To Predict Protein−Ligand Binding Affinity
inferredcites →https://doi.org/10.1021/ja00172a038openalex-snapshot
Semianalytical treatment of solvation for molecular mechanics and dynamics
inferredcites →https://doi.org/10.1021/ja038496iopenalex-snapshot
A Quantum Mechanics-Based Scoring Function: Study of Zinc Ion-Mediated Ligand Binding
inferredcites →https://doi.org/10.1021/jm049081qopenalex-snapshot
Validation and Use of the MM-PBSA Approach for Drug Discovery
inferredcites →https://doi.org/10.1021/jm060522aopenalex-snapshot
Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring
inferredcites →https://doi.org/10.1021/jm0608210openalex-snapshot
Ligand Affinities Predicted with the MM/PBSA Method: Dependence on the Simulation Method and the Force Field
inferredcites →https://doi.org/10.1021/jm070654jopenalex-snapshot
Discovery of Kinase Inhibitors by High-Throughput Docking and Scoring Based on a Transferable Linear Interaction Energy Model
inferredcites →https://doi.org/10.1038/nbt.1990openalex-snapshot
Comprehensive analysis of kinase inhibitor selectivity
inferredcites →https://doi.org/10.1063/1.445869openalex-snapshot
Comparison of simple potential functions for simulating liquid water
inferredcites →https://doi.org/10.1063/1.464397openalex-snapshot
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
inferredcites →https://doi.org/10.1080/00268978800101881openalex-snapshot
An analysis of the accuracy of Langevin and molecular dynamics algorithms
inferredcites →https://doi.org/10.1089/adt.2013.534openalex-snapshot
A Fluorescence Anisotropy–Based Myt1 Kinase Binding Assay
inferredcites →https://doi.org/10.1126/science.270.5233.86openalex-snapshot
Myt1: A Membrane-Associated Inhibitory Kinase That Phosphorylates Cdc2 on Both Threonine-14 and Tyrosine-15
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527840748.ch6openalex-snapshot
QM / MM for Structure‐Based Drug Design: Techniques and Applications
inferred← citeshttps://doi.org/10.1002/cplu.202000120openalex-snapshot
SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design
inferred← citeshttps://doi.org/10.1002/jmr.3008openalex-snapshot
Modeling disruption of Apis mellifera (honey bee) odorant‐binding protein function with high‐affinity binders
inferred← citeshttps://doi.org/10.1002/slct.201600945openalex-snapshot
Antibodies Can Exploit Molecular Crowding to Bind New Antigens at Noncanonical Paratope Positions
inferred← citeshttps://doi.org/10.1002/wcms.1367openalex-snapshot
Computational structure‐based drug design: Predicting target flexibility
inferred← citeshttps://doi.org/10.1007/7355_2019_80openalex-snapshot
Structure-Based Design of Epigenetic Inhibitors
inferred← citeshttps://doi.org/10.1007/978-1-0716-0282-9_15openalex-snapshot
User-Friendly Quantum Mechanics: Applications for Drug Discovery
inferred← citeshttps://doi.org/10.1007/978-3-032-19536-4_8openalex-snapshot
Small Molecule Drug Discovery Enhanced by Quantum AI
inferred← citeshttps://doi.org/10.1007/s10822-020-00340-yopenalex-snapshot
Prediction of ligand binding mode among multiple cross-docking poses by molecular dynamics simulations
inferred← citeshttps://doi.org/10.1007/s12013-016-0774-1openalex-snapshot
Identification of Binding Mode and Prospective Structural Features of Novel Nef Protein Inhibitors as Potential Anti-HIV Drugs
inferred← citeshttps://doi.org/10.1007/s12033-024-01082-0openalex-snapshot
Unraveling Bacterial Single-Stranded Sequence Specificities: Insights from Molecular Dynamics and MMPBSA Analysis of Oligonucleotide Probes
inferred← citeshttps://doi.org/10.1007/s40203-018-0038-4openalex-snapshot
In silico quest of selective naphthyl-based CREBBP bromodomain inhibitor
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2015.07.001openalex-snapshot
Explicit Drug Re-positioning
inferred← citeshttps://doi.org/10.1016/bs.mie.2026.06.011openalex-snapshot
Identification of 2,4-dihydroxy-azaflavanone as an allosteric activator of SIRT1 and its potential role in cellular models of Parkinson’s disease
inferred← citeshttps://doi.org/10.1016/j.bioorg.2020.104003openalex-snapshot
Synthetic flavonoid derivatives targeting the glycogen phosphorylase inhibitor site: QM/MM-PBSA motivated synthesis of substituted 5,7-dihydroxyflavones, crystallography, in vitro kinetics and ex-vivo cellular experiments reveal novel potent inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.05.021openalex-snapshot
Identification of peptidic substrates for the human kinase Myt1 using peptide microarrays
inferred← citeshttps://doi.org/10.1016/j.bmc.2018.06.027openalex-snapshot
Identification of PKMYT1 inhibitors by screening the GSK published protein kinase inhibitor set I and II
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2014.07.002openalex-snapshot
QM/MM–PB/SA scoring of the interaction strength between Akt kinase and apigenin analogues
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2022.107796openalex-snapshot
In silico study of selective inhibition mechanism of S-adenosyl-L-methionine analogs for human DNA methyltransferase 3A
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.01.026openalex-snapshot
Structure-based peptide design targeting intrinsically disordered proteins: Novel histone H4 and H2A peptidic inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.02.045openalex-snapshot
Docking and binding free energy calculations of sirtuin inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.10.050openalex-snapshot
Computer-aided design, synthesis and biological characterization of novel inhibitors for PKMYT1
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.06.007openalex-snapshot
Electrostatic potential and non-covalent interactions analysis for the design of selective 5-HT7 ligands
inferred← citeshttps://doi.org/10.1016/j.molliq.2018.10.111openalex-snapshot
Binding pattern and susceptibility of epigallocatechin gallate against envelope protein homodimer of Zika virus: A molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.rechem.2023.100960openalex-snapshot
Pancreatic lipase related protein 1 as a potential target in triglyceride breakdown: A molecular docking studies with in vitro appraisal
inferred← citeshttps://doi.org/10.1016/j.rpth.2025.102691openalex-snapshot
Structural bioinformatics for rational drug design
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.07.007openalex-snapshot
Hierarchical virtual screening approaches in small molecule drug discovery
inferred← citeshttps://doi.org/10.1021/acs.biochem.9b00710openalex-snapshot
A Mechanistic Study of a Potent and Selective Epidermal Growth Factor Receptor Inhibitor against the L858R/T790M Resistance Mutation
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00630openalex-snapshot
Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00055openalex-snapshot
End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00601openalex-snapshot
Accurate Binding Free Energy Method from End-State MD Simulations
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00110openalex-snapshot
Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson–Boltzmann Surface Area (FMO+MM-PBSA) Approach
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c01619openalex-snapshot
Targeting Protein Kinase, Membrane-Associated Tyrosine/Threonine 1 (PKMYT1) for Precision Cancer Therapy: From Discovery to Clinical Trial
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01952openalex-snapshot
Structure-Based Design of Peptidic Inhibitors of the Interaction between CC Chemokine Ligand 5 (CCL5) and Human Neutrophil Peptides 1 (HNP1)
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5c02263openalex-snapshot
Discovery of PKMYT1 Inhibitors with a Novel Scaffold for the Treatment of Triple-Negative Breast Cancer
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c00306openalex-snapshot
Integrating Machine Learning Interatomic Potentials with MMPBSA for Accurate Protein–Ligand Binding Free Energy Calculations
inferred← citeshttps://doi.org/10.1021/acschemneuro.4c00244openalex-snapshot
Allosteric Activation of SIRT1 by 2,4-Dihydroxy-azaflavanone Averts MPP+-Mediated Dysfunction in Mitochondrial Biogenesis and Bioenergetics: Implications for Parkinson’s Disease
inferred← citeshttps://doi.org/10.1021/acsomega.0c02588openalex-snapshot
Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors
inferred← citeshttps://doi.org/10.1021/acsomega.7b00503openalex-snapshot
Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking
inferred← citeshttps://doi.org/10.1021/ci5003735openalex-snapshot
Improving Docking Results via Reranking of Ensembles of Ligand Poses in Multiple X-ray Protein Conformations with MM-GBSA
inferred← citeshttps://doi.org/10.1021/ci500742bopenalex-snapshot
Structure-Based Predictions of Activity Cliffs
inferred← citeshttps://doi.org/10.1038/s41598-019-50619-wopenalex-snapshot
Molecular insights into the interaction of hemorphin and its targets
inferred← citeshttps://doi.org/10.1038/srep42057openalex-snapshot
Lumican Peptides: Rational Design Targeting ALK5/TGFBRI
inferred← citeshttps://doi.org/10.1039/c5cc09499bopenalex-snapshot
The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein–ligand interactions and implicit COSMO solvation
inferred← citeshttps://doi.org/10.1039/c6cp04742dopenalex-snapshot
Incorporating QM and solvation into docking for applications to GPCR targets
inferred← citeshttps://doi.org/10.1039/c6nj01909aopenalex-snapshot
Two conformers of a tyrosine kinase inhibitor (AG-1478) disclosed using simulated UV-Vis absorption spectroscopy
inferred← citeshttps://doi.org/10.1039/c6ra20277bopenalex-snapshot
Study of novel pyrazolo[3,4-d]pyrimidine derivatives as selective TgCDPK1 inhibitors: molecular docking, structure-based 3D-QSAR and molecular dynamics simulation
inferred← citeshttps://doi.org/10.1039/c7md00184copenalex-snapshot
Assessing the performance of docking scoring function, FEP, MM-GBSA, and QM/MM-GBSA approaches on a series of PLK1 inhibitors
inferred← citeshttps://doi.org/10.1039/d0cy01411gopenalex-snapshot
Structure-guided evolution of carbonyl reductase for efficient biosynthesis of ethyl ( R )-2-hydroxy-4-phenylbutyrate
inferred← citeshttps://doi.org/10.1039/d1cp00206fopenalex-snapshot
Protein–ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange–correlation functional
inferred← citeshttps://doi.org/10.1039/d4md00389fopenalex-snapshot
Structure-based virtual screening discovers novel PKMYT1 inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2018.1514326openalex-snapshot
Glycan binding and specificity of viral influenza neuraminidases by classical molecular dynamics and replica exchange molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2022.2077447openalex-snapshot
Computational attributes of protein kinase-C gamma C2-domain & virtual screening for small molecules: elucidation from meta-dynamics simulations & free-energy calculations
inferred← citeshttps://doi.org/10.1080/1062936x.2024.2432009openalex-snapshot
Discovery of novel pyrrolo[2,3-d]pyrimidine derivatives as anticancer agents: virtual screening and molecular dynamic studies
inferred← citeshttps://doi.org/10.1093/bib/bbz143openalex-snapshot
Comprehensive evaluation of the MM-GBSA method on bromodomain-inhibitor sets
inferred← citeshttps://doi.org/10.1101/2023.11.23.568514openalex-snapshot
An experimental target-based platform in yeast for screening Plasmodium vivax deoxyhypusine synthase inhibitors
inferred← citeshttps://doi.org/10.1107/s205252061700138xopenalex-snapshot
The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy
inferred← citeshttps://doi.org/10.1126/scitranslmed.aad5330openalex-snapshot
Recruitment of classical monocytes can be inhibited by disturbing heteromers of neutrophil HNP1 and platelet CCL5
inferred← citeshttps://doi.org/10.1128/spectrum.01249-24openalex-snapshot
An automated positive selection screen in yeast provides support for boron-containing compounds as inhibitors of SARS-CoV-2 main protease
inferred← citeshttps://doi.org/10.12991/jrespharm.1634330openalex-snapshot
In silico design of potential HCV NS5B inhibitors: a comprehensive approach combining combinatorial library generation, ensemble docking, MM-GBSA calculations, QSAR model development, and molecular dynamics
inferred← citeshttps://doi.org/10.1371/journal.pntd.0012690openalex-snapshot
An experimental target-based platform in yeast for screening Plasmodium vivax deoxyhypusine synthase inhibitors
inferred← citeshttps://doi.org/10.14233/ajchem.2024.31287openalex-snapshot
Isolation of Verimol G from Illicium verum Hook.f. Fruit and its Computational Prediction as Antimalarial Agent
inferred← citeshttps://doi.org/10.1517/17460441.2015.1076389openalex-snapshot
Simulation with quantum mechanics/molecular mechanics for drug discovery
inferred← citeshttps://doi.org/10.15407/ubj97.04.084openalex-snapshot
In vivo, in vitro, and molecular docking study of rat pancreatic lipase inhibition using isopropyl salicylate
inferred← citeshttps://doi.org/10.2147/dddt.s126344openalex-snapshot
Quantum mechanics implementation in drug-design workflows: does it really help?
inferred← citeshttps://doi.org/10.2174/1389557521666211007115250openalex-snapshot
Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Simulation: A Tool for Structure-Based Drug Design and Discovery
inferred← citeshttps://doi.org/10.2174/1570180819666220512115015openalex-snapshot
Assessing the Performance of GOLD, Glide and MM-GBSA on a Dataset of Hydrazide-hydrazone-based Tuberculostatics
inferred← citeshttps://doi.org/10.3109/13880209.2016.1145700openalex-snapshot
Neuroprotective effect of the marine macroalgaGelidiella acerosa: identification of active compounds through bioactivity-guided fractionation
inferred← citeshttps://doi.org/10.3109/14756366.2014.926343openalex-snapshot
The glycoglycerolipid 1,2-dipalmitoyl-3-(N-palmitoyl-6′-amino-6′-deoxy-α- d -glucosyl)-sn-glycerol is no inhibitor of the human Myt1 kinase
inferred← citeshttps://doi.org/10.3389/fmolb.2017.00087openalex-snapshot
Recent Developments and Applications of the MMPBSA Method
inferred← citeshttps://doi.org/10.3390/molecules22122045openalex-snapshot
Regulation of G2/M Transition by Inhibition of WEE1 and PKMYT1 Kinases
inferred← citeshttps://doi.org/10.3390/molecules23061368openalex-snapshot
Structure–Activity Relationship and Molecular Docking of Natural Product Library Reveal Chrysin as a Novel Dipeptidyl Peptidase-4 (DPP-4) Inhibitor: An Integrated In Silico and In Vitro Study
inferred← citeshttps://doi.org/10.3390/molecules25122911openalex-snapshot
Targeting the Protein Tunnels of the Urease Accessory Complex: A Theoretical Investigation
inferred← citeshttps://doi.org/10.3390/molecules27082526openalex-snapshot
Docking, Binding Free Energy Calculations and In Vitro Characterization of Pyrazine Linked 2-Aminobenzamides as Novel Class I Histone Deacetylase (HDAC) Inhibitors
inferred← citeshttps://doi.org/10.3390/molecules27165071openalex-snapshot
PI3K/mTOR Dual Inhibitor Pictilisib Stably Binds to Site I of Human Serum Albumin as Observed by Computer Simulation, Multispectroscopic, and Microscopic Studies
inferred← citeshttps://doi.org/10.3390/molecules29184285openalex-snapshot
Novel Autotaxin Inhibitor ATX-1d Significantly Enhances Potency of Paclitaxel—An In Silico and In Vitro Study
inferred← citeshttps://doi.org/10.5204/thesis.eprints.242134openalex-snapshot
Molecular modelling and machine learning for the investigation of 2-oxazolidinone ribosomal antibacterials
inferred← citeshttps://doi.org/10.58837/chula.the.2018.16openalex-snapshot
Molecular modeling on potent compounds toward envelope proteins of dengue and zika viruses
inferred← citeshttps://doi.org/10.70675/1a4f06f0zdfa4z41efza87az70239c45c50copenalex-snapshot
Conception d'un logiciel pour la recherche de nouvelles molécules bioactives
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.