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Characterization of Domain–Peptide Interaction Interface: Prediction of SH3 Domain-Mediated Protein–Protein Interaction Network in Yeast by Generic Structure-Based 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(19990130)20:2<217::aid-jcc4>3.0.co;2-aopenalex-snapshot
Approximate atomic surfaces from linear combinations of pairwise overlaps (LCPO)
inferredcites →https://doi.org/10.1002/9780470116449.ch6openalex-snapshot
Applications of Support Vector Machines in Chemistry
inferredcites →https://doi.org/10.1002/j.1460-2075.1994.tb06897.xopenalex-snapshot
Identification of Src, Fyn, Lyn, PI3K and Abl SH3 domain ligands using phage display libraries.
inferredcites →https://doi.org/10.1002/jcc.10349openalex-snapshot
A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations
inferredcites →https://doi.org/10.1002/jcc.20290openalex-snapshot
The Amber biomolecular simulation programs
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/10.1002/jcc.540040211openalex-snapshot
CHARMM : A program for macromolecular energy, minimization, and dynamics calculations
inferredcites →https://doi.org/10.1002/prot.20033openalex-snapshot
Exploring protein native states and large‐scale conformational changes with a modified generalized born model
inferredcites →https://doi.org/10.1002/prot.22192openalex-snapshot
Predicting drug resistance of the HIV‐1 protease using molecular interaction energy components
inferredcites →https://doi.org/10.1006/jmbi.1996.0190openalex-snapshot
Crystal Structure of P13K SH3 Domain at 2.0 Å Resolution
inferredcites →https://doi.org/10.1006/jmbi.1996.0886openalex-snapshot
Solution structure of the Grb2 N-terminal SH3 domain complexed with a ten-residue peptide derived from SOS: direct refinement against NOEs, J-couplings and 1H and 13C chemical shifts
inferredcites →https://doi.org/10.1006/jmbi.1998.1932openalex-snapshot
Crystal structure of the abl-SH3 domain complexed with a designed high-affinity peptide ligand: implications for SH3-ligand interactions
inferredcites →https://doi.org/10.1006/jmbi.2000.3670openalex-snapshot
SH3-SPOT: an algorithm to predict preferred ligands to different members of the SH3 gene family
inferredcites →https://doi.org/10.1006/jmbi.2001.4865openalex-snapshot
Extending the accuracy limits of prediction for side-chain conformations
inferredcites →https://doi.org/10.1016/0014-5793(92)80901-ropenalex-snapshot
SH3 — an abundant protein domain in search of a function
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.febslet.2007.03.059openalex-snapshot
Crystallographic structure of the SH3 domain of the human c‐Yes tyrosine kinase: Loop flexibility and amyloid aggregation
inferredcites →https://doi.org/10.1016/j.jmb.2005.06.072openalex-snapshot
Structural Basis for Recognition of the T Cell Adaptor Protein SLP-76 by the SH3 Domain of Phospholipase Cγ1
inferredcites →https://doi.org/10.1016/j.jmb.2006.01.005openalex-snapshot
Prediction of Binding Sites of Peptide Recognition Domains: An Application on Grb2 and SAP SH2 Domains
inferredcites →https://doi.org/10.1016/j.jmb.2006.11.013openalex-snapshot
Solution Structure of a Hck SH3 Domain Ligand Complex Reveals Novel Interaction Modes
inferredcites →https://doi.org/10.1016/j.jmb.2007.07.074openalex-snapshot
Structural Basis for Ubiquitin Recognition by SH3 Domains
inferredcites →https://doi.org/10.1016/j.jmb.2007.12.054openalex-snapshot
Characterization of Domain–Peptide Interaction Interface: A Case Study on the Amphiphysin-1 SH3 Domain
inferredcites →https://doi.org/10.1016/s0022-2836(03)00610-7openalex-snapshot
Insights into Protein–Protein Binding by Binding Free Energy Calculation and Free Energy Decomposition for the Ras–Raf and Ras–RalGDS Complexes
inferredcites →https://doi.org/10.1016/s0076-6879(97)77022-8openalex-snapshot
[20] VERIFY3D: Assessment of protein models with three-dimensional profiles
inferredcites →https://doi.org/10.1016/s0969-2126(01)00151-4openalex-snapshot
Structural basis for the specific interaction of lysine-containing proline-rich peptides with the N-terminal SH3 domain of c-Crk
inferredcites →https://doi.org/10.1016/s1097-2765(02)00749-9openalex-snapshot
Topography for Independent Binding of α-Helical and PPII-Helical Ligands to a Peroxisomal SH3 Domain
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/pr0502267openalex-snapshot
Prediction of Binding Affinities between the Human Amphiphysin-1 SH3 Domain and Its Peptide Ligands Using Homology Modeling, Molecular Dynamics and Molecular Field Analysis
inferredcites →https://doi.org/10.1038/356083a0openalex-snapshot
Assessment of protein models with three-dimensional profiles
inferredcites →https://doi.org/10.1038/372375a0openalex-snapshot
Structural determinants of peptide-binding orientation and of sequence specificity in SH3 domains
inferredcites →https://doi.org/10.1038/385093a0openalex-snapshot
Regulatory intramolecular association in a tyrosine kinase of the Tec family
inferredcites →https://doi.org/10.1038/nsb0894-546openalex-snapshot
High-resolution crystal structures of tyrosine kinase SH3 domains complexed with proline-rich peptides
inferredcites →https://doi.org/10.1038/sj.onc.1202182openalex-snapshot
From Src Homology domains to other signaling modules: proposal of the `protein recognition code'
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/10.1073/pnas.0509166103openalex-snapshot
Targeting AMAP1 and cortactin binding bearing an atypical src homology 3/proline interface for prevention of breast cancer invasion and metastasis
inferredcites →https://doi.org/10.1073/pnas.92.24.10909openalex-snapshot
Phage display selection of ligand residues important for Src homology 3 domain binding specificity.
inferredcites →https://doi.org/10.1073/pnas.92.26.12408openalex-snapshot
Specific interactions outside the proline-rich core of two classes of Src homology 3 ligands.
inferredcites →https://doi.org/10.1073/pnas.93.4.1540openalex-snapshot
Distinct ligand preferences of Src homology 3 domains from Src, Yes, Abl, Cortactin, p53bp2, PLCgamma, Crk, and Grb2.
inferredcites →https://doi.org/10.1074/jbc.274.45.32001openalex-snapshot
The SH3 Domains of Endophilin and Amphiphysin Bind to the Proline-rich Region of Synaptojanin 1 at Distinct Sites That Display an Unconventional Binding Specificity
inferredcites →https://doi.org/10.1074/mcp.m500346-mcp200openalex-snapshot
An Integrated Machine Learning System to Computationally Screen Protein Databases for Protein Binding Peptide Ligands
inferredcites →https://doi.org/10.1074/mcp.m800450-mcp200openalex-snapshot
Characterization of Domain-Peptide Interaction Interface
inferredcites →https://doi.org/10.1074/mcp.o111.010389openalex-snapshot
Proteome-wide Detection of Abl1 SH3-binding Peptides by Integrating Computational Prediction and Peptide Microarray
inferredcites →https://doi.org/10.1093/bioinformatics/btg430openalex-snapshot
The Jalview Java alignment editor
inferredcites →https://doi.org/10.1093/bioinformatics/bti804openalex-snapshot
A regularized discriminative model for the prediction of protein–peptide interactions
inferredcites →https://doi.org/10.1093/bioinformatics/btl403openalex-snapshot
A novel structure-based encoding for machine-learning applied to the inference of SH3 domain specificity
inferredcites →https://doi.org/10.1093/nar/25.24.4876openalex-snapshot
The CLUSTAL_X windows interface: flexible strategies for multiple sequence alignment aided by quality analysis tools
inferredcites →https://doi.org/10.1093/nar/gkg584openalex-snapshot
Scansite 2.0: proteome-wide prediction of cell signaling interactions using short sequence motifs
inferredcites →https://doi.org/10.1093/nar/gkh036openalex-snapshot
The Gene Ontology (GO) database and informatics resource
inferredcites →https://doi.org/10.1093/nar/gkh066openalex-snapshot
WormBase: a multi-species resource for nematode biology and genomics
inferredcites →https://doi.org/10.1093/nar/gki070openalex-snapshot
The Universal Protein Resource (UniProt)
inferredcites →https://doi.org/10.1093/nar/gkn664openalex-snapshot
The Universal Protein Resource (UniProt) 2009
inferredcites →https://doi.org/10.1093/nar/gkp394openalex-snapshot
Using genome-wide measurements for computational prediction of SH2–peptide interactions
inferredcites →https://doi.org/10.1110/ps.051563605openalex-snapshot
Structural characterization of Lyn‐SH3 domain in complex with a herpesviral protein reveals an extended recognition motif that enhances binding affinity
inferredcites →https://doi.org/10.1126/science.1064987openalex-snapshot
A Combined Experimental and Computational Strategy to Define Protein Interaction Networks for Peptide Recognition Modules
inferredcites →https://doi.org/10.1126/science.1083653openalex-snapshot
Assembly of Cell Regulatory Systems Through Protein Interaction Domains
inferredcites →https://doi.org/10.1126/science.1280858openalex-snapshot
Solution Structure of the SH3 Domain of Src and Identification of Its Ligand-Binding Site
inferredcites →https://doi.org/10.1126/science.274.5289.1001openalex-snapshot
Structure of the p53 Tumor Suppressor Bound to the Ankyrin and SH3 Domains of 53BP2
inferredcites →https://doi.org/10.1126/science.7526465openalex-snapshot
Two Binding Orientations for Peptides to the Src SH3 Domain: Development of a General Model for SH3-Ligand Interactions
inferredcites →https://doi.org/10.1186/gb-2003-4-3-r22openalex-snapshot
Osprey: a network visualization system
inferredcites →https://doi.org/10.1242/jcs.114.7.1253openalex-snapshot
SH3 domains: complexity in moderation
inferredcites →https://doi.org/10.1371/journal.pbio.0020014openalex-snapshot
Protein Interaction Networks by Proteome Peptide Scanning
inferredcites →https://doi.org/10.1371/journal.pbio.1000084openalex-snapshot
Sir2 Paralogues Cooperate to Regulate Virulence Genes and Antigenic Variation in Plasmodium falciparum
inferredcites →https://doi.org/10.1371/journal.pbio.1000218openalex-snapshot
Bayesian Modeling of the Yeast SH3 Domain Interactome Predicts Spatiotemporal Dynamics of Endocytosis Proteins
inferredcites →https://doi.org/10.1371/journal.pcbi.0020001openalex-snapshot
Computational Analysis and Prediction of the Binding Motif and Protein Interacting Partners of the Abl SH3 Domain
inferredcites →https://doi.org/10.2210/pdb1oot/pdbopenalex-snapshot
Crystal structure of the SH3 domain from a S. cerevisiae hypothetical 40.4 kDa protein at 1.39 A resolution
inferredcites →https://doi.org/10.2210/pdb1ruw/pdbopenalex-snapshot
Crystal structure of the SH3 domain from S. cerevisiae Myo3
inferredcites →https://doi.org/10.2210/pdb2cuc/pdbopenalex-snapshot
Solution structure of the SH3 domain of the mouse hypothetical protein SH3RF2
inferredcites →https://doi.org/10.2210/pdb2dbm/pdbopenalex-snapshot
Solution structures of the SH3 domain of human SH3-containing GRB2-like protein 2
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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.0c00759openalex-snapshot
X‑ray Structure, Bioinformatics Analysis, and Substrate Specificity of a 6‑Phospho-β-glucosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00413openalex-snapshot
Differences in Gluco and Galacto Substrate-Binding Interactions in a Dual 6Pβ-Glucosidase/6Pβ-Galactosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00851openalex-snapshot
Determination of Molecule Category of Ligands Targeting the Ligand-Binding Pocket of Nuclear Receptors with Structural Elucidation and Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01153openalex-snapshot
RLpMIEC: High-Affinity Peptide Generation Targeting Major Histocompatibility Complex-I Guided and Interpreted by Interaction Spectrum-Navigated Reinforcement Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00056openalex-snapshot
Using Hierarchical Virtual Screening To Combat Drug Resistance of the HIV-1 Protease
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00576openalex-snapshot
Identification and Preliminary SAR Analysis of Novel Type-I Inhibitors of TIE-2 via Structure-Based Virtual Screening and Biological Evaluation in in vitro Models
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00666openalex-snapshot
Effect of Inactivating Mutations on Peptide Conformational Ensembles: The Plant Polypeptide Hormone Systemin
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00017openalex-snapshot
Protein–Ligand Empirical Interaction Components for Virtual Screening
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.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.jcim.8b00525openalex-snapshot
Insights into the Mechanisms of the Pyrazinamide Resistance of Three Pyrazinamidase Mutants N11K, P69T, and D126N
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.4c01970openalex-snapshot
Discovery of 5-Nitro-N-(3-(trifluoromethyl)phenyl) Pyridin-2-amine as a Novel Pure Androgen Receptor Antagonist against Antiandrogen Resistance
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.5b00785openalex-snapshot
Alkaloids fromHippeastrum argentinumand Their Cholinesterase-Inhibitory Activities: An in Vitro and in Silico Study
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.6b00471openalex-snapshot
ADMET Evaluation in Drug Discovery. 16. Predicting hERG Blockers by Combining Multiple Pharmacophores and Machine Learning Approaches
inferred← citeshttps://doi.org/10.1021/acscentsci.7b00419openalex-snapshot
Combating Drug-Resistant Mutants of Anaplastic Lymphoma Kinase with Potent and Selective Type-I1/2 Inhibitors by Stabilizing Unique DFG-Shifted Loop Conformation
inferred← citeshttps://doi.org/10.1021/acsomega.8b01793openalex-snapshot
Characterizing the Binding Interactions between DNA-Binding Proteins, XPA and XPE: A Molecular Dynamics Approach
inferred← citeshttps://doi.org/10.1021/ci300375kopenalex-snapshot
Theoretical Studies on the Susceptibility of Oseltamivir against Variants of 2009 A/H1N1 Influenza Neuraminidase
inferred← citeshttps://doi.org/10.1021/ci300508mopenalex-snapshot
Characterization of Small Molecule Binding. I. Accurate Identification of Strong Inhibitors in Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci300526uopenalex-snapshot
Unraveling the Allosteric Inhibition Mechanism of PTP1B by Free Energy Calculation Based on Umbrella Sampling
inferred← citeshttps://doi.org/10.1021/ci400066xopenalex-snapshot
Molecular Principle of Topotecan Resistance by Topoisomerase I Mutations through Molecular Modeling Approaches
inferred← citeshttps://doi.org/10.1021/ci400178hopenalex-snapshot
Molecular Modeling Study of Dihydrofolate Reductase Inhibitors. Molecular Dynamics Simulations, Quantum Mechanical Calculations, and Experimental Corroboration
inferred← citeshttps://doi.org/10.1021/ci400263topenalex-snapshot
Accelerated Conformational Entropy Calculations Using Graphic Processing Units
inferred← citeshttps://doi.org/10.1021/ci400457vopenalex-snapshot
Structural and Energetic Analyses of SNPs in Drug Targets and Implications for Drug Therapy
inferred← citeshttps://doi.org/10.1021/jm401908wopenalex-snapshot
Discovery of Novel Inhibitors Targeting the Macrophage Migration Inhibitory Factor via Structure-Based Virtual Screening and Bioassays
inferred← citeshttps://doi.org/10.1021/jp305860hopenalex-snapshot
Influence of Hyperthermophilic Protein Cren7 on the Stability and Conformation of DNA: Insights from Molecular Dynamics Simulation and Free Energy Analysis
inferred← citeshttps://doi.org/10.1021/jp404160yopenalex-snapshot
Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models
inferred← citeshttps://doi.org/10.1021/la402354ropenalex-snapshot
Exploring the Molecular Basis of dsRNA Recognition by Mss116p Using Molecular Dynamics Simulations and Free-Energy Calculations
inferred← citeshttps://doi.org/10.1021/pr3011205openalex-snapshot
Recognition of Methylated Peptides by Drosophila melanogaster Polycomb Chromodomain
inferred← citeshttps://doi.org/10.1038/cddiscovery.2017.51openalex-snapshot
Discovery of a ROCK inhibitor, FPND, which prevents cerebral hemorrhage through maintaining vascular integrity by interference with VE-cadherin
inferred← citeshttps://doi.org/10.1038/s41388-019-0763-0openalex-snapshot
The inflammatory cytokine IL-6 induces FRA1 deacetylation promoting colorectal cancer stem-like properties
inferred← citeshttps://doi.org/10.1038/s41401-024-01284-xopenalex-snapshot
A potent new-scaffold androgen receptor antagonist discovered on the basis of a MIEC-SVM model
inferred← citeshttps://doi.org/10.1038/s41598-018-31959-5openalex-snapshot
Deciphering the Odorant Binding, Activation, and Discrimination Mechanism of Dhelobp21 from Dastarus Helophoroides
inferred← citeshttps://doi.org/10.1038/s41598-018-36041-8openalex-snapshot
Characterizing early drug resistance-related events using geometric ensembles from HIV protease dynamics
inferred← citeshttps://doi.org/10.1038/srep16749openalex-snapshot
Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays
inferred← citeshttps://doi.org/10.1038/srep24817openalex-snapshot
Constructing and Validating High-Performance MIEC-SVM Models in Virtual Screening for Kinases: A Better Way for Actives Discovery
inferred← citeshttps://doi.org/10.1038/srep37628openalex-snapshot
In Silico Exploration for Novel Type-I Inhibitors of Tie-2/TEK: The Performance of Different Selection Strategy in Selecting Virtual Screening Candidates
inferred← citeshttps://doi.org/10.1038/srep46547openalex-snapshot
Revealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis
inferred← citeshttps://doi.org/10.1039/c2mb25408eopenalex-snapshot
Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations
inferred← citeshttps://doi.org/10.1039/c3mb00016hopenalex-snapshot
Discovery of Rho-kinase inhibitors by docking-based virtual screening
inferred← citeshttps://doi.org/10.1039/c3mb70120dopenalex-snapshot
Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches
inferred← citeshttps://doi.org/10.1039/c3mb70168aopenalex-snapshot
Theoretical study on the interaction of pyrrolopyrimidine derivatives as LIMK2 inhibitors: insight into structure-based inhibitor design
inferred← citeshttps://doi.org/10.1039/c4cp01388copenalex-snapshot
Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set
inferred← citeshttps://doi.org/10.1039/c4cp03179bopenalex-snapshot
Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring
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/c4mb00013gopenalex-snapshot
Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study
inferred← citeshttps://doi.org/10.1039/c4mb00177jopenalex-snapshot
Structural characterization of disease-causing mutations on SAP and the functional impact on the SLAM peptide: a molecular dynamics approach
inferred← citeshttps://doi.org/10.1039/c5mb00394fopenalex-snapshot
Exploring resistance mechanisms of HCV NS3/4A protease mutations to MK5172: insight from molecular dynamics simulations and free energy calculations
inferred← citeshttps://doi.org/10.1039/c5mb00499copenalex-snapshot
Interaction mechanism exploration of R -bicalutamide/S-1 with WT/W741L AR using molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/c5mb00602copenalex-snapshot
Understanding the impact of Fc glycosylation on its conformational changes by molecular dynamics simulations and bioinformatics
inferred← citeshttps://doi.org/10.1039/c5mb00781jopenalex-snapshot
Binding mechanisms of 1,4-dihydropyridine derivatives to L-type calcium channel Cav1.2: a molecular modeling study
inferred← citeshttps://doi.org/10.1039/c6cp07136hopenalex-snapshot
A fragment-based docking simulation for investigating peptide–protein bindings
inferred← citeshttps://doi.org/10.1039/c6cp07964dopenalex-snapshot
Theoretical studies on FGFR isoform selectivity of FGFR1/FGFR4 inhibitors by molecular dynamics simulations and free energy calculations
inferred← citeshttps://doi.org/10.1039/c6cp08232gopenalex-snapshot
Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patterns
inferred← citeshttps://doi.org/10.1039/c6mb00067copenalex-snapshot
Assessing the ligand selectivity of sphingosine kinases using molecular dynamics and MM-PBSA binding free energy calculations
inferred← citeshttps://doi.org/10.1039/c6mb00343eopenalex-snapshot
Discovery of a novel ROCK2 inhibitor with anti-migration effects via docking and high-content drug screening
inferred← citeshttps://doi.org/10.1039/c6mb00521gopenalex-snapshot
Allosteric mechanism of cyclopropylindolobenzazepine inhibitors for HCV NS5B RdRp via dynamic correlation network analysis
inferred← citeshttps://doi.org/10.1039/c6mb00827eopenalex-snapshot
Molecular dynamics investigations of membrane-bound CYP2C19 polymorphisms reveal distinct mechanisms for peripheral variants by long-range effects on the enzymatic activity
inferred← citeshttps://doi.org/10.1039/c6ra05649kopenalex-snapshot
Identification of potential quinoxalinone-based aldose reductase inhibitors by 3D-QSAR, molecular docking and molecular dynamics
inferred← citeshttps://doi.org/10.1039/c7cp07588jopenalex-snapshot
Importance of protein flexibility on molecular recognition: modeling binding mechanisms of aminopyrazine inhibitors to Nek2
inferred← citeshttps://doi.org/10.1039/c7cp07623aopenalex-snapshot
Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches
inferred← citeshttps://doi.org/10.1039/c7ra00496fopenalex-snapshot
Characterization of the binding mode of the PET tracer [ 18 F]ASEM to a chimera structure of the α7 nicotinic acetylcholine receptor
inferred← citeshttps://doi.org/10.1039/c8ra06405aopenalex-snapshot
Exploring the binding mechanisms of PDE5 with chromeno[2,3- c ]pyrrol-9(2 H )-one by theoretical approaches
inferred← citeshttps://doi.org/10.1039/c9cp02024aopenalex-snapshot
Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: a molecular simulation study
inferred← citeshttps://doi.org/10.1039/c9cp04290copenalex-snapshot
Importance of a crystalline water network in docking-based virtual screening: a case study of BRD4
inferred← citeshttps://doi.org/10.1039/c9ra01007fopenalex-snapshot
Deep-learning-based target screening and similarity search for the predicted inhibitors of the pathways in Parkinson's disease
inferred← citeshttps://doi.org/10.1039/c9ra01657kopenalex-snapshot
Importance of protein flexibility in ranking ERK2 Type I 1/2 inhibitor affinities: a computational study
inferred← citeshttps://doi.org/10.1080/07391102.2015.1054884openalex-snapshot
Investigation of ligand selectivity in CYP3A7 by molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2016.1160259openalex-snapshot
Probing the interaction mechanism of small molecule inhibitors with matriptase based on molecular dynamics simulation and free energy calculations
inferred← citeshttps://doi.org/10.1080/07391102.2016.1165736openalex-snapshot
Deciphering the mechanism behind the varied binding activities of COXIBs through Molecular Dynamic Simulations, MM-PBSA binding energy calculations and per-residue energy decomposition studies
inferred← citeshttps://doi.org/10.1080/07391102.2016.1244494openalex-snapshot
Exploring stereochemical specificity of phosphotriesterase by MM-PBSA and MM-GBSA calculation and steered molecular dynamics simulation
inferred← citeshttps://doi.org/10.1080/07391102.2017.1281762openalex-snapshot
Molecular dynamics and MM/GBSA-integrated protocol probing the correlation between biological activities and binding free energies of HIV-1 TAR RNA inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2017.1396256openalex-snapshot
2D-QSAR study, molecular docking, and molecular dynamics simulation studies of interaction mechanism between inhibitors and transforming growth factor-beta receptor I (ALK5)
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/10.1080/07391102.2018.1496139openalex-snapshot
Molecular dynamics simulations provide insights into the origin of gleevec’s selectivity toward human tyrosine kinases
inferred← citeshttps://doi.org/10.1080/07391102.2018.1558112openalex-snapshot
Structural insight into the binding mechanism of ATP to EGFR and L858R, and T790M and L858R/T790 mutants
inferred← citeshttps://doi.org/10.1080/07391102.2019.1615988openalex-snapshot
The structural basis of the autoinhibition mechanism of glycogen synthase kinase 3β (GSK3β): molecular modeling and molecular dynamics simulation studies
inferred← citeshttps://doi.org/10.1080/07391102.2019.1682049openalex-snapshot
Exploring the allosteric mechanism of protein tyrosine phosphatase 1B by molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2020.1728384openalex-snapshot
Computational investigation on the effect of Oleuropein aglycone on the α-synuclein aggregation
inferred← citeshttps://doi.org/10.1080/07391102.2020.1754918openalex-snapshot
BREED based de novo hybridization approach: generating novel T790M/C797S-EGFR tyrosine kinase inhibitors to overcome the problem of mutation and resistance in non small cell lung cancer (NSCLC)
inferred← citeshttps://doi.org/10.1080/07391102.2020.1761879openalex-snapshot
Structural insights of catalytic mechanism in mutant pyrazinamidase of Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1080/07391102.2020.1779128openalex-snapshot
Combined drug repurposing and virtual screening strategies with molecular dynamics simulation identified potent inhibitors for SARS-CoV-2 main protease (3CLpro)
inferred← citeshttps://doi.org/10.1080/08927022.2012.708416openalex-snapshot
Molecular dynamics (MD) simulations and binding free energy calculation studies between inhibitors and type II dehydroquinase (DHQ2)
inferred← citeshttps://doi.org/10.1080/08927022.2014.999239openalex-snapshot
Structural and energetic insight into the isoform-selective inhibitors of tumour marker Hsp90 against Grp94
inferred← citeshttps://doi.org/10.1080/1062936x.2019.1701075openalex-snapshot
Molecular mechanism of inhibitor bindings to bromodomain-containing protein 9 explored based on molecular dynamics simulations and calculations of binding free energies
inferred← citeshttps://doi.org/10.1080/1062936x.2020.1748107openalex-snapshot
Revealing binding selectivity of inhibitors toward bromodomain-containing proteins 2 and 4 using multiple short molecular dynamics simulations and free energy analyses
inferred← citeshttps://doi.org/10.1080/17460441.2017.1291628openalex-snapshot
Applications of computer-aided approaches in the development of hepatitis C antiviral agents
inferred← citeshttps://doi.org/10.1093/bib/bbae153openalex-snapshot
Improving drug response prediction via integrating gene relationships with deep learning
inferred← citeshttps://doi.org/10.1093/bioinformatics/btu350openalex-snapshot
MoDPepInt: an interactive web server for prediction of modular domain–peptide interactions
inferred← citeshttps://doi.org/10.1093/bioinformatics/btv666openalex-snapshot
MIEC-SVM: automated pipeline for protein peptide/ligand interaction prediction
inferred← citeshttps://doi.org/10.1093/nar/gkz397openalex-snapshot
HawkDock: a web server to predict and analyze the protein–protein complex based on computational docking and MM/GBSA
inferred← citeshttps://doi.org/10.1109/tcbbio.2025.3648588openalex-snapshot
HHGSynergy: An Adaptive Heterogeneous Hypergraph Representation Learning Method for Anticancer Drug Synergy Prediction
inferred← citeshttps://doi.org/10.1111/cbdd.12242openalex-snapshot
Quantitative Sequence–Activity Model Analysis of Oligopeptides Coupling an Improved High‐Dimension Feature Selection Method with Support Vector Regression
inferred← citeshttps://doi.org/10.1111/cbdd.12377openalex-snapshot
Hologram Quantitative Structure Activity Relationship, Docking, and Molecular Dynamics Studies of Inhibitors for CXCR 4
inferred← citeshttps://doi.org/10.1111/cbdd.12837openalex-snapshot
Binding free energy calculations on E‐selectin complexes with sL ex oligosaccharide analogs
inferred← citeshttps://doi.org/10.1111/cbdd.12907openalex-snapshot
Theoretical studies on the selective mechanisms of GSK 3β and CDK 2 by molecular dynamics simulations and free energy calculations
inferred← citeshttps://doi.org/10.1111/cbdd.12924openalex-snapshot
Molecular dynamics simulation on the inhibition mechanism of peptide‐based inhibitor of islet amyloid polypeptide ( IAPP ) to islet amyloid polypeptide ( IAPP 22–28 ) oligomers
inferred← citeshttps://doi.org/10.1111/cbdd.13310openalex-snapshot
Insight into tetrodotoxin blockade and resistance mechanisms of Nav1.2 sodium channel by theoretical approaches
inferred← citeshttps://doi.org/10.1111/cbdd.13345openalex-snapshot
Inhibiting mechanism of small molecule toward the p53‐ MDM 2 interaction: A molecular dynamic exploration
inferred← citeshttps://doi.org/10.1139/bcb-2015-0109openalex-snapshot
Molecular modeling study on the drug resistance mechanism of NS5B polymerase to TMC647055
inferred← citeshttps://doi.org/10.1155/2014/358425openalex-snapshot
Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein
inferred← citeshttps://doi.org/10.1155/2014/791246openalex-snapshot
A Statistical-Textural-Features Based Approach for Classification of Solid Drugs Using Surface Microscopic Images
inferred← citeshttps://doi.org/10.1186/s13065-024-01185-4openalex-snapshot
Abrogation of ORF8–IRF3 binding interface with Carbon nanotube derivatives to rescue the host immune system against SARS-CoV-2 by using molecular screening and simulation approaches
inferred← citeshttps://doi.org/10.1371/journal.pone.0144635openalex-snapshot
Molecular Dynamics Assisted Mechanistic Study of Isoniazid-Resistance against Mycobacterium tuberculosis InhA
inferred← citeshttps://doi.org/10.1517/14728222.2014.975795openalex-snapshot
Molecular dynamics approach to probe PKCβII–ligand interactions and influence of crystal water molecules on these interactions
inferred← citeshttps://doi.org/10.2174/1381612825666190527095510openalex-snapshot
Unveiling the Structural Insights into the Selective Inhibition of Protein Kinase D1
inferred← citeshttps://doi.org/10.2174/1389200219666181012151944openalex-snapshot
Machine Learning in Quantitative Protein–peptide Affinity Prediction: Implications for Therapeutic Peptide Design
inferred← citeshttps://doi.org/10.2174/2211550112666230331104839openalex-snapshot
Investigation into the Interaction Sites of the K84s and K102s Peptides with α-Synuclein for Understanding the Anti-Aggregation Mechanism: An In silico Study
inferred← citeshttps://doi.org/10.2174/2212796817666221221151713openalex-snapshot
Insights Into Resveratrol as an Inhibitor Against Aβ1-42 Peptide Aggregation: A Molecular Dynamics Simulation Study
inferred← citeshttps://doi.org/10.33263/briac101.944955openalex-snapshot
Computational investigation on the role of C-Terminal of human albumin on the dimerization of Aβ1-42 peptide
inferred← citeshttps://doi.org/10.3389/fchem.2020.597495openalex-snapshot
Exploring the Allosteric Mechanism of Src Homology-2 Domain-Containing Protein Tyrosine Phosphatase 2 (SHP2) by Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.3389/fmolb.2019.00112openalex-snapshot
Improved Modeling of Peptide-Protein Binding Through Global Docking and Accelerated Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.3389/fmolb.2019.00159openalex-snapshot
Dynamics Insights Into the Gain of Flexibility by Helix-12 in ESR1 as a Mechanism of Resistance to Drugs in Breast Cancer Cell Lines
inferred← citeshttps://doi.org/10.3389/fphar.2018.00864openalex-snapshot
Discovery and Identification of Pyrazolopyramidine Analogs as Novel Potent Androgen Receptor Antagonists
inferred← citeshttps://doi.org/10.3389/fphar.2019.00345openalex-snapshot
Importance of Incorporating Protein Flexibility in Molecule Modeling: A Theoretical Study on Type I1/2 NIK Inhibitors
inferred← citeshttps://doi.org/10.3389/fphar.2020.566058openalex-snapshot
Integrating Machine Learning-Based Virtual Screening With Multiple Protein Structures and Bio-Assay Evaluation for Discovery of Novel GSK3β Inhibitors
inferred← citeshttps://doi.org/10.3389/fpls.2024.1429890openalex-snapshot
Computational proteomics analysis of Taphrina deformans for the identification of antifungal drug targets and validation with commercial fungicides
inferred← citeshttps://doi.org/10.3390/ijerph19010112openalex-snapshot
Rescuing the Host Immune System by Targeting the Immune Evasion Complex ORF8-IRF3 in SARS-CoV-2 Infection with Natural Products Using Molecular Modeling Approaches
inferred← citeshttps://doi.org/10.3390/ijms20051188openalex-snapshot
Exploration of Catalytic Selectivity for Aminotransferase (BtrR) Based on Multiple Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.3390/ijms20143469openalex-snapshot
Molecular Docking and Molecular Dynamics Studies on Selective Synthesis of α-Amyrin and β-Amyrin by Oxidosqualene Cyclases from Ilex Asprella
inferred← citeshttps://doi.org/10.3390/md17110639openalex-snapshot
Deciphering Molecular Mechanism of the Neuropharmacological Action of Fucosterol through Integrated System Pharmacology and In Silico Analysis
inferred← citeshttps://doi.org/10.3390/molecules25040895openalex-snapshot
How Different Substitution Positions of F, Cl Atoms in Benzene Ring of 5-Methylpyrimidine Pyridine Derivatives Affect the Inhibition Ability of EGFRL858R/T790M/C797S Inhibitors: A Molecular Dynamics Simulation Study
inferred← citeshttps://doi.org/10.3390/molecules26040837openalex-snapshot
Exploring the Distinct Binding and Activation Mechanisms for Different CagA Oncoproteins and SHP2 by Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.3390/molecules26216433openalex-snapshot
Computational Evaluation of Abrogation of HBx-Bcl-xL Complex with High-Affinity Carbon Nanotubes (Fullerene) to Halt the Hepatitis B Virus Replication
inferred← citeshttps://doi.org/10.3390/nu17193107openalex-snapshot
Neuroprotective and Neurotrophic Potential of Flammulina velutipes Extracts in Primary Hippocampal Neuronal Culture
inferred← citeshttps://doi.org/10.3390/ph14010049openalex-snapshot
Modifications on the Tetrahydroquinoline Scaffold Targeting a Phenylalanine Cluster on GPER as Antiproliferative Compounds against Renal, Liver and Pancreatic Cancer Cells
inferred← citeshttps://doi.org/10.51847/qltwwfame8openalex-snapshot
Computationally Guided Optimization of a Tetrahydroquinoline Scaffold for Targeting GPER in Cancer Cells
inferred← citeshttps://doi.org/10.5812/ijb.9309openalex-snapshot
Discovering Domains Mediating Protein Interactions
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