Works matching DE "PROTEIN-ligand interactions"
Results: 1003
Interaction of 5'-ribonucleoside monophosphates with Interferon α-2b.
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- Biopolymers & Cell, 2024, v. 40, n. 4, p. 264, doi. 10.7124/bc.000B03
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- Article
SARS‐CoV‐2 and SARS‐CoV: Virtual screening of potential inhibitors targeting RNA‐dependent RNA polymerase activity (NSP12).
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- Journal of Medical Virology, 2021, v. 93, n. 1, p. 389, doi. 10.1002/jmv.26222
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- Article
Correction to: Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions.
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- 2021
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- Publication type:
- Correction Notice
Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02705-w
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- Article
Structural features and binding free energies for non-covalent inhibitors interacting with immunoproteasome by molecular modeling and dynamics simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 4, p. 1, doi. 10.1007/s00214-012-1203-1
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- Article
Polarization effects in protein-ligand calculations extend farther than the actual induction energy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1159-1
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- Article
TEFDTA: a transformer encoder and fingerprint representation combined prediction method for bonded and non-bonded drug–target affinities.
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- Bioinformatics, 2024, v. 40, n. 1, p. 1, doi. 10.1093/bioinformatics/btad778
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- Article
Building protein structure-specific rotamer libraries.
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- Bioinformatics, 2023, v. 39, n. 7, p. 1, doi. 10.1093/bioinformatics/btad429
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- Article
MGPLI: exploring multigranular representations for protein–ligand interaction prediction.
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- Bioinformatics, 2022, v. 38, n. 21, p. 4859, doi. 10.1093/bioinformatics/btac597
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- Article
Proteo-chemometrics interaction fingerprints of protein–ligand complexes predict binding affinity.
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- Bioinformatics, 2021, v. 37, n. 17, p. 2570, doi. 10.1093/bioinformatics/btab132
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- Article
KORP-PL: a coarse-grained knowledge-based scoring function for protein–ligand interactions.
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- Bioinformatics, 2021, v. 37, n. 7, p. 943, doi. 10.1093/bioinformatics/btaa748
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- Article
Enlighten2: molecular dynamics simulations of protein–ligand systems made accessible.
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- Bioinformatics, 2020, v. 36, n. 20, p. 5104, doi. 10.1093/bioinformatics/btaa643
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- Article
AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions.
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- Bioinformatics, 2019, v. 35, n. 19, p. 3836, doi. 10.1093/bioinformatics/btz152
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- Publication type:
- Article
farPPI: a webserver for accurate prediction of protein-ligand binding structures for small-molecule PPI inhibitors by MM/PB(GB)SA methods.
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- Bioinformatics, 2019, v. 35, n. 10, p. 1777, doi. 10.1093/bioinformatics/bty879
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- Publication type:
- Article
Large-scale prediction of binding affinity in protein–small ligand complexes: the PRODIGY-LIG web server.
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- Bioinformatics, 2019, v. 35, n. 9, p. 1585, doi. 10.1093/bioinformatics/bty816
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- Article
Development of a protein–ligand extended connectivity (PLEC) fingerprint and its application for binding affinity predictions.
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- Bioinformatics, 2019, v. 35, n. 8, p. 1334, doi. 10.1093/bioinformatics/bty757
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- Article
StructureProfiler: an all-in-one tool for 3D protein structure profiling.
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- Bioinformatics, 2019, v. 35, n. 5, p. 874, doi. 10.1093/bioinformatics/bty692
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- Article
Development and evaluation of a deep learning model for protein–ligand binding affinity prediction.
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- Bioinformatics, 2018, v. 34, n. 21, p. 3666, doi. 10.1093/bioinformatics/bty374
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- Article
DeepDTA: deep drug–target binding affinity prediction.
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- Bioinformatics, 2018, v. 34, n. 17, p. i821, doi. 10.1093/bioinformatics/bty593
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- Article
iFeature: a Python package and web server for features extraction and selection from protein and peptide sequences.
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- Bioinformatics, 2018, v. 34, n. 14, p. 2499, doi. 10.1093/bioinformatics/bty140
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- Article
Identifying functionally informative evolutionary sequence profiles.
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- Bioinformatics, 2018, v. 34, n. 8, p. 1278, doi. 10.1093/bioinformatics/btx779
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- Article
Ligandbook: an online repository for small and drug-like molecule force field parameters.
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- Bioinformatics, 2017, v. 33, n. 11, p. 1747, doi. 10.1093/bioinformatics/btx037
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- Article
SPOT-ligand 2: improving structure-based virtual screening by binding-homology search on an expanded structural template library.
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- Bioinformatics, 2017, v. 33, n. 8, p. 1238, doi. 10.1093/bioinformatics/btw829
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- Article
ModuleAlign: module-based global alignment of protein-protein interaction networks.
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- Bioinformatics, 2016, v. 32, n. 17, p. i658, doi. 10.1093/bioinformatics/btw447
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- Article
Alloscore: a method for predicting allosteric ligand--protein interactions.
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- Bioinformatics, 2016, v. 32, n. 10, p. 1574, doi. 10.1093/bioinformatics/btw036
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- Article
Automatic generation of bioinformatics tools for predicting protein–ligand binding sites.
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- Bioinformatics, 2016, v. 32, n. 6, p. 901, doi. 10.1093/bioinformatics/btv593
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- Article
NRGsuite: a PyMOL plugin to perform docking simulations in real time using FlexAID.
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- Bioinformatics, 2015, v. 31, n. 23, p. 3856, doi. 10.1093/bioinformatics/btv458
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- Article
The anisotropic network model web server at 2015 (ANM 2.0).
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- 2015
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- Product Review
Improved protein–ligand binding affinity prediction by using a curvature-dependent surface-area model.
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- Bioinformatics, 2014, v. 30, n. 12, p. 1674, doi. 10.1093/bioinformatics/btu104
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- Article
PARS: a web server for the prediction of Protein Allosteric and Regulatory Sites.
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- Bioinformatics, 2014, v. 30, n. 9, p. 1314, doi. 10.1093/bioinformatics/btu002
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- Article
Protein–ligand binding site recognition using complementary binding-specific substructure comparison and sequence profile alignment.
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- Bioinformatics, 2013, v. 29, n. 20, p. 2588, doi. 10.1093/bioinformatics/btt447
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- Article
Using parallelized incremental meta-docking can solve the conformational sampling issue when docking large ligands to proteins.
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- BMC Molecular & Cell Biology, 2019, v. 20, n. 1, p. 1, doi. 10.1186/s12860-019-0218-z
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- Article
REPURPOSING ANTIVIRAL DRUGS TO INHIBIT SARS-COV-2 PAPIN-LIKE PROTEASE ACTIVITY.
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- International Journal of Intelligent Computing & Information Sciences, 2021, v. 21, n. 1, p. 149, doi. 10.21608/ijicis.2021.66637.1068
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- Article
Synthesis, computational study and biological evaluation of 9-acridinyl and 1-coumarinyl-1,2,3-triazole-4-yl derivatives as topoisomerase II inhibitors.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2022, v. 37, n. 1, p. 502, doi. 10.1080/14756366.2021.2021898
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- Article
Multi-stage structure-based virtual screening approach towards identification of potential SARS-CoV-2 NSP13 helicase inhibitors.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2022, v. 37, n. 1, p. 563, doi. 10.1080/14756366.2021.2022659
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- Article
Identification of novel CDK2 inhibitors by a multistage virtual screening method based on SVM, pharmacophore and docking model.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2020, v. 35, n. 1, p. 235, doi. 10.1080/14756366.2019.1693702
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- Article
Computational screening of chalcones acting against topoisomerase IIα and their cytotoxicity towards cancer cell lines.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2019, v. 34, n. 1, p. 134, doi. 10.1080/14756366.2018.1507029
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- Article
Pred-binding: large-scale protein–ligand binding affinity prediction.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2016, v. 31, n. 6, p. 1443, doi. 10.3109/14756366.2016.1144594
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- Article
Reliability analysis and optimization of the consensus docking approach for the development of virtual screening studies.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2016, v. 31, p. 167, doi. 10.1080/14756366.2016.1193736
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- Article
Compressed images for affinity prediction-2 (CIFAP-2): an improved machine learning methodology on protein–ligand interactions based on a study on caspase 3 inhibitors.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2015, v. 30, n. 5, p. 809, doi. 10.3109/14756366.2014.976566
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- Article
VirtuousPocketome: a computational tool for screening protein–ligand complexes to identify similar binding sites.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-56893-7
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- Article
Countenance and implication of Β-sitosterol, Β-amyrin and epiafzelechin in nickel exposed Rat: in-silico and in-vivo approach.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-48772-4
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- Article
Antioxidant and antimicrobial effects of essential oils from two salvia species with in vitro and in silico analysis targeting 1AJ6 and 1R4U proteins.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-41178-2
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- Article
A conformational rearrangement of the SARS-CoV-2 host protein sigma-1 is required for antiviral activity: insights from a combined in-silico/in-vitro approach.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-39662-w
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- Article
Repurposing of neprilysin inhibitor 'sacubitrilat' as an anti-cancer drug by modulating epigenetic and apoptotic regulators.
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- Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-36872-0
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- Article
THBF Bileşiğinin Insiliko Moleküler Yerleştirme Çalışmaları: TD-DFT Simülasyonları ve İlaç Tasarımı.
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- Journal of the Institute of Science & Technology / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2021, v. 11, n. 4, p. 2955, doi. 10.21597/jist.953803
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- Article
Anthraquinone Derivatives as an Immune Booster and their Therapeutic Option Against COVID-19.
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- Natural Products & Bioprospecting, 2020, v. 10, n. 5, p. 325, doi. 10.1007/s13659-020-00260-2
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- Article
Halostachys caspica pathogenesis-related protein 10 acts as a cytokinin reservoir to regulate plant growth and development.
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- Frontiers in Plant Science, 2023, p. 1, doi. 10.3389/fpls.2023.1116985
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- Article
Inhibitory effect of aloperine on transient outward potassium currents in rat cardiac myocytes.
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- Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1372973
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- Article
Nanotechnological synergy of mangiferin and curcumin in modulating PI3K/Akt/mTOR pathway: a novel front in ovarian cancer precision therapeutics.
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- Frontiers in Pharmacology, 2024, p. 01, doi. 10.3389/fphar.2023.1276209
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- Article