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Molecular Docking

Papers archive 2025-07-28

archive papers tagged: 128 · with a code link: 38 · where Syntology ran a sample: 17 (16 with a run with no instrument failure, 1 where every run was a failure of Syntology's instrument) Syntology

Show: all tagged papersonly where code ran (17 of 128 tagged: 16 with a run with no instrument failure, 1 where every run was a failure of Syntology's instrument)

Page 2 of 2: papers 101 to 128 of 128, in archive order: by repositories listed in the archive (most first), then newest first, not by stars (the archive holds no stars, so PwC's “Social” and “Latest” sorts cannot be reproduced). Papers that list no repository come after every paper that lists one.

Papers without a page here are shown as plain text. A Syntology line reads “N ran (of which C constructed an object rather than computing a result; K with no instrument failure: H honoured, V violated, P with no contract checked; I where Syntology's instrument failed) · U unverified”; the figure “where Syntology's instrument failed” counts failures of Syntology's instrument, not of the code. When the archive marks a repository official for the paper, the line starts with that repository's state (the archive's flag, not a verdict on who wrote the code); hover it for the repositories the samples that ran came from. Abstracts are on each paper's page.

• In silico Prediction of Mozenavir as potential drug for SARS-CoV-2 infection via Binding Multiple Drug Targets
  10 Jun 2021 0 repositories listed
• ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep Learning
  17 Apr 2021 0 repositories listed
• Information-Driven Modeling of Biomolecular Complexes
  12 Mar 2021 0 repositories listed
• Evaluation of Peppermint Leaf Flavonoids as SARS-CoV-2 Spike Receptor-Binding Domain Attachment Inhibitors to the Human ACE2 Receptor: A Molecular Docking Study
  25 Feb 2021 0 repositories listed
• ParaVS: A Simple, Fast, Efficient and Flexible Graph Neural Network Framework for Structure-Based Virtual Screening
  8 Feb 2021 0 repositories listed
• Calotropin from milk of Calotropis gigantean a potent inhibitor of COVID 19 corona virus infection by Molecular docking studies
  11 Dec 2020 0 repositories listed
• Computational evidence on repurposing the anti-influenza drugs baloxavir acid and baloxavir marboxil against COVID-19
  2 Sep 2020 0 repositories listed
• Research and development of MolAICal for drug design via deep learning and classical programming
  17 Jun 2020 0 repositories listed
• In silico identification of potential natural product inhibitors of human proteases key to SARS-CoV-2 infection
  1 Jun 2020 0 repositories listed
• In Silico Investigation of Phytoconstituents from Indian Medicinal Herb 'Tinospora cordifolia (Giloy)' against SARS-CoV-2 (COVID-19) by Molecular Dynamics Approach
  29 May 2020 0 repositories listed
• Virtual Screening of Plant Metabolites against Main protease, RNA-dependent RNA polymerase and Spike protein of SARS-CoV-2: Therapeutics option of COVID-19
  22 May 2020 0 repositories listed
• In silico ADMET and molecular docking study on searching potential inhibitors from limonoids and triterpenoids for COVID-19
  16 May 2020 0 repositories listed
• Hispidin and Lepidine E: two Natural Compounds and Folic acid as Potential Inhibitors of 2019-novel coronavirus Main Protease (2019-nCoVMpro), molecular docking and SAR study
  19 Apr 2020 0 repositories listed
• Molecular docking studies on Jensenone from eucalyptus essential oil as a potential inhibitor of COVID 19 corona virus infection
  17 Apr 2020 0 repositories listed
• Searching inhibitors for three important proteins of COVID-19 through molecular docking studies
  17 Apr 2020 0 repositories listed
• Application of Information Spectrum Method on Small Molecules and Target Recognition
  15 Apr 2020 0 repositories listed
• Molecular docking and binding mode analysis of selected FDA approved drugs against COVID-19 selected key protein targets: An effort towards drug repurposing to identify the combination therapy to combat COVID-19
  14 Apr 2020 0 repositories listed
• Prediction of Potential Commercially Available Inhibitors against SARS-CoV-2 by Multi-Task Deep Learning Model
  2 Mar 2020 0 repositories listed
• DeepScaffold: a comprehensive tool for scaffold-based de novo drug discovery using deep learning
  20 Aug 2019 0 repositories listed
• Prediction of Cytochrome P450-Mediated Metabolism Using a Combination of QSAR Derived Reactivity and Induced Fit Docking
  23 Nov 2018 0 repositories listed
• The tetrazole analogue of the auxin indole-3-acetic acid binds preferentially to TIR1 and not AFB5
  27 Aug 2018 0 repositories listed
• Molecular dynamics simulations reveal the role of ceramicine B as novel PPARγ partial agonist against type 2 diabetes
  25 Aug 2018 0 repositories listed
• Dithymoquinone as a novel inhibitor for 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid (CMPF) to prevent renal failure
  23 Jul 2017 0 repositories listed
• Highly flexible protein-peptide docking using CABS-dock
  31 Dec 2016 0 repositories listed
• Towards protein-protein docking with significant structural changes using CABS-dock
  30 May 2016 0 repositories listed
• The Computation of Cyclic Peptide with Prolin-Prolin Bond as Fusion Inhibitor of DENV Envelope Protein through Molecular Docking and Molecular Dynamics Simulation
  27 Oct 2015 0 repositories listed
• Elucidation of molecular targets of bioactive principles of black cumin relevant to its anti-tumour functionality - An Insilico target fishing approach
  20 Feb 2015 0 repositories listed
• High Throughput Virtual Screening with Data Level Parallelism in Multi-core Processors
  4 Dec 2013 0 repositories listed