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Academic Journal

GENEOnet: a breakthrough in protein binding pocket detection using group equivariant non-expansive operators.

  • Authors : Bocchi G; Department of Environmental Science and Policy, Università degli Studi di Milano, Via Celoria 10, 20133, Milano, Italy. .; Frosini P

Subjects: Molecular Docking Simulation*/Molecular Docking Simulation*/Molecular Docking Simulation*/methods ; Proteins*/Proteins*/Proteins*/chemistry ; Proteins*/Proteins*/Proteins*/metabolism

  • Source: Scientific reports [Sci Rep] 2025 Oct 03; Vol. 15 (1), pp. 34597. Date of Electronic Publication: 2025 Oct 03.Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN:

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Academic Journal

Quantitative Characterization of the Impact of Protein-Protein Interactions on Ligand-Protein Binding: A Multi-Chain Dynamics Perturbation Analysis Method.

  • Authors : Li L; College of Biotechnology and Pharmaceutical Engineering, Nanjing Tech University, 30 South Puzhu Road, Jiangbei New District, Nanjing 211816, China.; Li H

Subjects: Proteins*/Proteins*/Proteins*/metabolism ; Proteins*/Proteins*/Proteins*/chemistry ; Protein Binding*

  • Source: International journal of molecular sciences [Int J Mol Sci] 2024 Aug 23; Vol. 25 (17). Date of Electronic Publication: 2024 Aug 23.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Correlation of protein binding pocket properties with hits' chemistries used in generation of ultra-large virtual libraries.

  • Authors : Song RX; Cancer Innovation Laboratory, Center for Cancer Research, National Cancer Institute, National Institutes of Health, Frederick, MD, 21702, USA.; Nicklaus MC

Subjects: Small Molecule Libraries*/Small Molecule Libraries*/Small Molecule Libraries*/chemistry ; Small Molecule Libraries*/Small Molecule Libraries*/Small Molecule Libraries*/pharmacology ; Proteins*/Proteins*/Proteins*/chemistry

  • Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2024 May 16; Vol. 38 (1), pp. 22. Date of Electronic Publication: 2024 May 16.Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951

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Academic Journal

Integrated Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulations Accelerate the Discovery of Novel PDE1 Inhibitors with Potential for the Treatment of Idiopathic Pulmonary Fibrosis.

  • Authors : Cai XL; School of Chemistry and Chemical Engineering, Guangdong Pharmaceutical University, Zhongshan 528458, China.; Xue ZH

Subjects: Phosphodiesterase Inhibitors*/Phosphodiesterase Inhibitors*/Phosphodiesterase Inhibitors*/chemistry ; Phosphodiesterase Inhibitors*/Phosphodiesterase Inhibitors*/Phosphodiesterase Inhibitors*/pharmacology ; Phosphodiesterase Inhibitors*/Phosphodiesterase Inhibitors*/Phosphodiesterase Inhibitors*/therapeutic use

  • Source: Molecules (Basel, Switzerland) [Molecules] 2026 May 19; Vol. 31 (10). Date of Electronic Publication: 2026 May 19.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Academic Journal

Computational Investigation of Novel pUL56 Ligands Using Docking and Molecular Dynamics with Preliminary Cytotoxicity Evaluation: An Early-Stage Study.

  • Authors : Feoktistova V; Infochemistry Scientific Center, Information Technologies, Mechanics and Optics (ITMO) University, Saint Petersburg 191002, Russia.; Afolabi SO

Subjects: Antiviral Agents*/Antiviral Agents*/Antiviral Agents*/chemistry ; Antiviral Agents*/Antiviral Agents*/Antiviral Agents*/pharmacology ; Cytomegalovirus*/Cytomegalovirus*/Cytomegalovirus*/drug effects

  • Source: Molecules (Basel, Switzerland) [Molecules] 2026 Apr 17; Vol. 31 (8). Date of Electronic Publication: 2026 Apr 17.Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049

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Academic Journal

Structural Basis of Anthocyanin-Mediated Modulation of IL-2, IL-17, and TNF-α: A Docking and Molecular Dynamics Study.

Subjects: Anthocyanins*/Anthocyanins*/Anthocyanins*/chemistry ; Anthocyanins*/Anthocyanins*/Anthocyanins*/pharmacology ; Anthocyanins*/Anthocyanins*/Anthocyanins*/metabolism

  • Source: International journal of molecular sciences [Int J Mol Sci] 2026 Apr 13; Vol. 27 (8). Date of Electronic Publication: 2026 Apr 13.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Discovery of Novel Chemotype LRRK2 Inhibitors Through AlphaFold2-Generated Structure-Based Docking Screen.

  • Authors : Baral R; Research Institute of Pharmaceutical Sciences, College of Pharmacy, Kyungpook National University, Daegu 41566, Republic of Korea.; Lee JI

Subjects: Leucine-Rich Repeat Serine-Threonine Protein Kinase-2*/Leucine-Rich Repeat Serine-Threonine Protein Kinase-2*/Leucine-Rich Repeat Serine-Threonine Protein Kinase-2*/antagonists & inhibitors ; Leucine-Rich Repeat Serine-Threonine Protein Kinase-2*/Leucine-Rich Repeat Serine-Threonine Protein Kinase-2*/Leucine-Rich Repeat Serine-Threonine Protein Kinase-2*/chemistry ; Leucine-Rich Repeat Serine-Threonine Protein Kinase-2*/Leucine-Rich Repeat Serine-Threonine Protein Kinase-2*/Leucine-Rich Repeat Serine-Threonine Protein Kinase-2*/metabolism

  • Source: International journal of molecular sciences [Int J Mol Sci] 2026 Apr 09; Vol. 27 (8). Date of Electronic Publication: 2026 Apr 09.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Elucidating key targets and mechanisms of diethyl phthalate-induced colorectal cancer through network toxicology and molecular docking.

  • Authors : Wang Z; First Clinical Medical College, General Hospital of Ningxia Medical University, Yinchuan, China.; Ma L

Subjects: Phthalic Acids*/Phthalic Acids*/Phthalic Acids*/toxicity ; Phthalic Acids*/Phthalic Acids*/Phthalic Acids*/chemistry ; Colorectal Neoplasms*/Colorectal Neoplasms*/Colorectal Neoplasms*/chemically induced

  • Source: PloS one [PLoS One] 2026 Feb 17; Vol. 21 (2), pp. e0343038. Date of Electronic Publication: 2026 Feb 17 (Print Publication: 2026).Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet

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Academic Journal

PepScorer::RMSD: An Improved Machine Learning Scoring Function for Protein-Peptide Docking.

  • Authors : Cavalli AG; Department of Pharmaceutical Sciences, University of Milan, I-20133 Milan, Italy.; Vistoli G

Subjects: Molecular Docking Simulation*/Molecular Docking Simulation*/Molecular Docking Simulation*/methods ; Proteins*/Proteins*/Proteins*/chemistry ; Proteins*/Proteins*/Proteins*/metabolism

  • Source: International journal of molecular sciences [Int J Mol Sci] 2026 Jan 15; Vol. 27 (2). Date of Electronic Publication: 2026 Jan 15.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

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Academic Journal

Identification of potent high-affinity secondary nucleation inhibitors of Aβ42 aggregation from an ultra-large chemical library using deep docking.

  • Authors : Brezinova M; Centre for Misfolding Diseases, Yusuf Hamied Department of Chemistry, University of Cambridge, 12 Union Rd, Cambridge, CB2 1EZ, United Kingdom.; Brotzakis ZF

Subjects: Amyloid beta-Peptides*/Amyloid beta-Peptides*/Amyloid beta-Peptides*/chemistry ; Amyloid beta-Peptides*/Amyloid beta-Peptides*/Amyloid beta-Peptides*/metabolism ; Amyloid beta-Peptides*/Amyloid beta-Peptides*/Amyloid beta-Peptides*/antagonists & inhibitors

  • Source: Molecular systems biology [Mol Syst Biol] 2026 Jan; Vol. 22 (1), pp. 69-87. Date of Electronic Publication: 2025 Nov 05.Publisher: EMBO Press Country of Publication: Germany NLM ID: 101235389 Publication Model: Print-Electronic Cited Medium: Internet ISSN:

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  • 1-10 of  3,728 results for ""Protein Binding""