Works matching DE "MOLECULAR docking"
Results: 5000
Molecular basis for pseudokinase-dependent autoinhibition of JAK2 tyrosine kinase.
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- Nature Structural & Molecular Biology, 2014, v. 21, n. 7, p. 579, doi. 10.1038/nsmb.2849
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Synthesis and Characterization of a Novel Inhibitor of C-Reactive Protein-Mediated Proinflammatory Effects.
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- Metabolic Syndrome & Related Disorders, 2013, v. 11, n. 3, p. 177, doi. 10.1089/met.2012.0123
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Development of Natural‐Product‐Inspired ABCB1 Inhibitors Through Regioselective Tryptophan C3‐Benzylation.
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- Chemistry - A European Journal, 2024, v. 30, n. 63, p. 1, doi. 10.1002/chem.202401782
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Protein‐Protein Stabilization in V<sup>IV</sup>O/8‐Hydroxyquinoline–Lysozyme Adducts.
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- Chemistry - A European Journal, 2024, v. 30, n. 55, p. 1, doi. 10.1002/chem.202401712
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Isolation, Structure Elucidation, and Biological Activity of the Selective TACR2 Antagonist Tumonolide and its Aldehyde from a Marine Cyanobacterium.
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- Chemistry - A European Journal, 2024, v. 30, n. 50, p. 1, doi. 10.1002/chem.202401393
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A Structure‐Activity Investigation of the Fungal Metabolite (−)‐TAN‐2483B: Inhibition of Bruton's Tyrosine Kinase.
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- Chemistry - A European Journal, 2024, v. 30, n. 35, p. 1, doi. 10.1002/chem.202401051
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Synthesis of Bisubstrate Analogues for RNA Methylation Studies using two Transition‐Metal‐Catalyzed Reactions.
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- Chemistry - A European Journal, 2023, v. 29, n. 44, p. 1, doi. 10.1002/chem.202301134
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Capturing a Pentacyclic Fragment‐Based Library Derived from Perophoramidine: Their Design, Synthesis and Evaluation as Anticancer Compounds by DNA Double‐Strand Breaks (DSB) and PARP‐1 Inhibition.
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- Chemistry - A European Journal, 2022, v. 28, n. 63, p. 1, doi. 10.1002/chem.202202405
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Allochroic‐Graphene Oxide Linked 3D Oriented Surface Imprinting Strategy for Glycoproteins Assays.
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- Advanced Functional Materials, 2018, v. 28, n. 40, p. 1, doi. 10.1002/adfm.201804129
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Elicitation of apigenin in green leafy vegetable plants and its molecular docking evaluation for effective anticancer applications.
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- Plant Cell, Tissue & Organ Culture, 2022, v. 150, n. 2, p. 459, doi. 10.1007/s11240-022-02297-2
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A fluorescent Zn(II)-containing coordination polymer for antibiotic sensing and treatment activity on periodontal tissue inflammation after orthodontics by inhibiting the growth of Porphyromonas gingivalis.
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- Journal of Polymer Research, 2020, v. 27, n. 3, p. 1, doi. 10.1007/s10965-020-2010-3
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A new coordination polymer for selectively detect TNP and its inhibition activity on P.gingivalis growth by reducing ragA and ragB gene expression.
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- Journal of Polymer Research, 2019, v. 26, n. 12, p. 1, doi. 10.1007/s10965-019-1958-3
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Computational investigation to identify multi-targeted anti-hyperglycemic potential of substituted 2-Mercaptobenzimidazole derivatives and synthesis of new α-glucosidase inhibitors.
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- Journal of Computer-Aided Molecular Design, 2025, v. 39, n. 1, p. 1, doi. 10.1007/s10822-025-00587-3
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Identification of novel inhibitors targeting PI3Kα via ensemble-based virtual screening method, biological evaluation and molecular dynamics simulation.
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- Journal of Computer-Aided Molecular Design, 2024, v. 38, n. 1, p. 1, doi. 10.1007/s10822-024-00580-2
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ChemFlow_py: a flexible toolkit for docking and rescoring.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 11, p. 565, doi. 10.1007/s10822-023-00527-z
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Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 11, p. 507, doi. 10.1007/s10822-023-00523-3
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MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4<sub>Zn</sub>.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 4, p. 167, doi. 10.1007/s10822-023-00499-0
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GPCRLigNet: rapid screening for GPCR active ligands using machine learning.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 3, p. 147, doi. 10.1007/s10822-023-00497-2
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Identification of potential inhibitors of Mycobacterium tuberculosis shikimate kinase: molecular docking, in silico toxicity and in vitro experiments.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 3, p. 117, doi. 10.1007/s10822-022-00495-w
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Evaluation of interactions between the hepatitis C virus NS3/4A and sulfonamidobenzamide based molecules using molecular docking, molecular dynamics simulations and binding free energy calculations.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 1, p. 53, doi. 10.1007/s10822-022-00490-1
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Comprehensive evaluation of end-point free energy techniques in carboxylated-pillar[6]arene host–guest binding: II. regression and dielectric constant.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 12, p. 879, doi. 10.1007/s10822-022-00487-w
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Covalent docking in CDOCKER.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 8, p. 563, doi. 10.1007/s10822-022-00472-3
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RDPSOVina: the random drift particle swarm optimization for protein–ligand docking.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 6, p. 415, doi. 10.1007/s10822-022-00455-4
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Is the reductionist paradox an Achilles Heel of drug discovery?
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 5, p. 329, doi. 10.1007/s10822-022-00457-2
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Affinity prediction using deep learning based on SMILES input for D3R grand challenge 4.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 3, p. 225, doi. 10.1007/s10822-022-00448-3
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Benchmarking ensemble docking methods in D3R Grand Challenge 4.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 2, p. 87, doi. 10.1007/s10822-021-00433-2
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Binding free energy predictions in host-guest systems using Autodock4. A retrospective analysis on SAMPL6, SAMPL7 and SAMPL8 challenges.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 6, p. 721, doi. 10.1007/s10822-021-00388-4
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WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 223, doi. 10.1007/s10822-020-00371-5
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QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approach.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 2, p. 245, doi. 10.1007/s10822-020-00360-8
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Combining fragment docking with graph theory to improve ligand docking for homology model structures.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 12, p. 1237, doi. 10.1007/s10822-020-00345-7
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Modeling Epac1 interactions with the allosteric inhibitor AM-001 by co-solvent molecular dynamics.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 11, p. 1171, doi. 10.1007/s10822-020-00332-y
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Computational exploration and experimental validation to identify a dual inhibitor of cholinesterase and amyloid-beta for the treatment of Alzheimer's disease.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 9, p. 983, doi. 10.1007/s10822-020-00318-w
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Side chain virtual screening of matched molecular pairs: a PDB-wide and ChEMBL-wide analysis.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 9, p. 953, doi. 10.1007/s10822-020-00313-1
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Exploring the inhibitory activity of valproic acid against the HDAC family using an MMGBSA approach.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 8, p. 857, doi. 10.1007/s10822-020-00304-2
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Towards the understanding of the activity of G9a inhibitors: an activity landscape and molecular modeling approach.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 6, p. 659, doi. 10.1007/s10822-020-00298-x
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Identification and neuroprotective evaluation of a potential c-Jun N-terminal kinase 3 inhibitor through structure-based virtual screening and in-vitro assay.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 6, p. 671, doi. 10.1007/s10822-020-00297-y
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Sampling and refinement protocols for template-based macrocycle docking: 2018 D3R Grand Challenge 4.
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- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 179, doi. 10.1007/s10822-019-00257-1
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Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 12, p. 1011, doi. 10.1007/s10822-019-00240-w
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Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 12, p. 1031, doi. 10.1007/s10822-019-00232-w
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The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 10, p. 913, doi. 10.1007/s10822-019-00239-3
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Assessing and improving the performance of consensus docking strategies using the DockBox package.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 9, p. 817, doi. 10.1007/s10822-019-00227-7
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Discovery of a nanomolar inhibitor of the human glyoxalase-I enzyme using structure-based poly-pharmacophore modelling and molecular docking.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 9, p. 799, doi. 10.1007/s10822-019-00226-8
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Structure based design of selective SHP2 inhibitors by De novo design, synthesis and biological evaluation.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 8, p. 759, doi. 10.1007/s10822-019-00213-z
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Anti-malarial, cytotoxicity and molecular docking studies of quinolinyl chalcones as potential anti-malarial agent.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 7, p. 677, doi. 10.1007/s10822-019-00210-2
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Discovery of new multifunctional selective acetylcholinesterase inhibitors: structure-based virtual screening and biological evaluation.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 5, p. 521, doi. 10.1007/s10822-019-00202-2
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Deciphering structure, function and mechanism of Plasmodium IspD homologs from their evolutionary imprints.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 4, p. 419, doi. 10.1007/s10822-019-00191-2
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Alchemical Grid Dock (AlGDock) calculations in the D3R Grand Challenge 3.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 61, doi. 10.1007/s10822-018-0143-9
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Investigating cyclic peptides inhibiting CD2-CD58 interactions through molecular dynamics and molecular docking methods.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 11, p. 1295, doi. 10.1007/s10822-018-0172-4
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Predicting protein-ligand binding modes for CELPP and GC3: workflows and insight.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 3, p. 367, doi. 10.1007/s10822-019-00185-0
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Discovery and evaluation of novel Mycobacterium tuberculosis ketol-acid reductoisomerase inhibitors as therapeutic drug leads.
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- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 3, p. 357, doi. 10.1007/s10822-019-00184-1
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