| scholarly article | Q13442814 |
| P50 | author | Bruno O Villoutreix | Q63372442 |
| P2093 | author name string | Etienne Decroly | |
| Abdel-Majid Khatib | |||
| Natesh Singh | |||
| P2860 | cites work | TMPRSS2 and ADAM17 cleave ACE2 differentially and only proteolysis by TMPRSS2 augments entry driven by the severe acute respiratory syndrome coronavirus spike protein | Q24339582 |
| Gapped BLAST and PSI-BLAST: a new generation of protein database search programs | Q24545170 | ||
| PCE: web tools to compute protein continuum electrostatics | Q24812137 | ||
| Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening | Q26750642 | ||
| Computational and Practical Aspects of Drug Repositioning | Q26799146 | ||
| Hit identification and optimization in virtual screening: practical recommendations based on a critical literature analysis | Q27000720 | ||
| Structure of a nonadecapeptide of the fifth EGF domain of thrombomodulin complexed with thrombin | Q27730738 | ||
| AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading | Q27860652 | ||
| UCSF Chimera--a visualization system for exploratory research and analysis | Q27860666 | ||
| AQUA and PROCHECK-NMR: programs for checking the quality of protein structures solved by NMR | Q27860778 | ||
| Comparative protein modelling by satisfaction of spatial restraints | Q27860866 | ||
| SWEETLEAD: an in silico database of approved drugs, regulated chemicals, and herbal isolates for computer-aided drug discovery | Q28534778 | ||
| Influenza and SARS-coronavirus activating proteases TMPRSS2 and HAT are expressed at multiple sites in human respiratory and gastrointestinal tracts | Q28730201 | ||
| How well can the accuracy of comparative protein structure models be predicted? | Q30372425 | ||
| Efficient activation of the severe acute respiratory syndrome coronavirus spike protein by the transmembrane protease TMPRSS2. | Q30432156 | ||
| PDB-wide collection of binding data: current status of the PDBbind database | Q30858984 | ||
| DataWarrior: an open-source program for chemistry aware data visualization and analysis | Q30882770 | ||
| How does consensus scoring work for virtual library screening? An idealized computer experiment | Q31017163 | ||
| Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery | Q33649365 | ||
| The effect of tirilazad mesylate on infarct volume of patients with acute ischemic stroke | Q34520276 | ||
| Identification of novel small molecule inhibitors of activated protein C. | Q35090048 | ||
| Computational protein-ligand docking and virtual drug screening with the AutoDock suite | Q35989427 | ||
| Vinardo: A Scoring Function Based on Autodock Vina Improves Scoring, Docking, and Virtual Screening | Q36015308 | ||
| Simultaneous treatment of human bronchial epithelial cells with serine and cysteine protease inhibitors prevents severe acute respiratory syndrome coronavirus entry | Q36086649 | ||
| The impact of in silico screening in the discovery of novel and safer drug candidates | Q36287029 | ||
| Consensus scoring for protein-ligand interactions | Q36458866 | ||
| TMPRSS2 Contributes to Virus Spread and Immunopathology in the Airways of Murine Models after Coronavirus Infection | Q84316035 | ||
| A pneumonia outbreak associated with a new coronavirus of probable bat origin | Q84367633 | ||
| An Additive Definition of Molecular Complexity | Q87252488 | ||
| Data Sets Representative of the Structures and Experimental Properties of FDA-Approved Drugs | Q88061339 | ||
| SARS-CoV-2 Cell Entry Depends on ACE2 and TMPRSS2 and Is Blocked by a Clinically Proven Protease Inhibitor | Q88292103 | ||
| Current Trends, Overlooked Issues, and Unmet Challenges in Virtual Screening | Q89503630 | ||
| A Free Web-Based Protocol to Assist Structure-Based Virtual Screening Experiments | Q90225976 | ||
| Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace | Q90428394 | ||
| Inhibition of SARS-CoV-2 (previously 2019-nCoV) infection by a highly potent pan-coronavirus fusion inhibitor targeting its spike protein that harbors a high capacity to mediate membrane fusion | Q90777166 | ||
| MAFFT-DASH: integrated protein sequence and structural alignment | Q91809914 | ||
| Computational Chemistry on a Budget - Supporting Drug Discovery with Limited Resources | Q91985661 | ||
| Drug repurposing for antimicrobial discovery | Q92128951 | ||
| Structures of full-length plasma kallikrein bound to highly specific inhibitors describe a new mode of targeted inhibition | Q92400705 | ||
| Druggable exosites of the human kino-pocketome | Q92566519 | ||
| Evaluation of consensus scoring methods for AutoDock Vina, smina and idock | Q92998408 | ||
| Analysis of solvent-exposed and buried co-crystallized ligands: a case study to support the design of novel protein-protein interaction inhibitors | Q93345979 | ||
| Screening Outside the Catalytic Site: Inhibition of Macromolecular Inter-actions Through Structure-Based Virtual Ligand Screening Experiments. | Q36944104 | ||
| Lessons learned in empirical scoring with smina from the CSAR 2011 benchmarking exercise | Q37053828 | ||
| Characterization of severe acute respiratory syndrome-associated coronavirus (SARS-CoV) spike glycoprotein-mediated viral entry | Q37356916 | ||
| Identification of Nafamostat as a Potent Inhibitor of Middle East Respiratory Syndrome Coronavirus S Protein-Mediated Membrane Fusion Using the Split-Protein-Based Cell-Cell Fusion Assay. | Q37358618 | ||
| Homology models in docking and high-throughput docking. | Q37867709 | ||
| Computational drug design targeting protein-protein interactions | Q37982405 | ||
| High-throughput and in silico screenings in drug discovery. | Q38088365 | ||
| One hundred thousand mouse clicks down the road: selected online resources supporting drug discovery collected over a decade | Q38119805 | ||
| Oncogenic protein interfaces: small molecules, big challenges. | Q38195457 | ||
| Tools for in silico target fishing | Q38256258 | ||
| UCSF ChimeraX: Meeting Modern Challenges in Visualization and Analysis. | Q38677893 | ||
| Performance of machine-learning scoring functions in structure-based virtual screening | Q38821300 | ||
| Discoidin Domains as Emerging Therapeutic Targets. | Q38884302 | ||
| The many roles of molecular complexity in drug discovery | Q38941213 | ||
| Expanding the Cancer Arsenal with Targeted Therapies: Disarmament of the Antiapoptotic Bcl-2 Proteins by Small Molecules | Q38982616 | ||
| A critical review on serine protease: Key immune manipulator and pathology mediator | Q39150341 | ||
| Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set. | Q39606391 | ||
| Recipes for the selection of experimental protein conformations for virtual screening | Q42081112 | ||
| Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology | Q42701435 | ||
| Crystal structure of thrombin bound to heparin | Q46232263 | ||
| PDBsum: Structural summaries of PDB entries | Q47104752 | ||
| DrugBank 5.0: a major update to the DrugBank database for 2018. | Q47128239 | ||
| SuperDRUG2: a one stop resource for approved/marketed drugs | Q47142191 | ||
| Consideration of molecular weight during compound selection in virtual target-based database screening | Q47173464 | ||
| FAF-Drugs4: free ADME-tox filtering computations for chemical biology and early stages drug discovery | Q47317732 | ||
| Web-based drug repurposing tools: a survey | Q47801769 | ||
| How good are state-of-the-art docking tools in predicting ligand binding modes in protein-protein interfaces? | Q51309493 | ||
| Natural inhibitors of thrombin. | Q52765580 | ||
| SWISS-MODEL: homology modelling of protein structures and complexes. | Q55518681 | ||
| P2Rank: machine learning based tool for rapid and accurate prediction of ligand binding sites from protein structure | Q57009477 | ||
| RCSB Protein Data Bank: biological macromolecular structures enabling research and education in fundamental biology, biomedicine, biotechnology and energy | Q57793773 | ||
| DrugCentral 2018: an update | Q58106086 | ||
| ChEMBL: towards direct deposition of bioassay data | Q58608307 | ||
| Efficacy of Anamorelin, a Novel Non-Peptide Ghrelin Analogue, in Patients with Advanced Non-Small Cell Lung Cancer (NSCLC) and Cachexia-Review and Expert Opinion | Q58610543 | ||
| UniProt: a worldwide hub of protein knowledge | Q58611634 | ||
| Online structure-based screening of purchasable approved drugs and natural compounds: retrospective examples of drug repositioning on cancer targets | Q58767948 | ||
| Exploiting machine learning for end-to-end drug discovery and development | Q64039509 | ||
| Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen. | Q64900233 | ||
| Assessing model accuracy using the homology modeling automatically software | Q80638893 | ||
| P921 | main subject | drug repositioning | Q5308921 |
| SARS-CoV-2 | Q82069695 | ||
| P304 | page(s) | 105495 | |
| P577 | publication date | 2020-07-28 | |
| P1433 | published in | European Journal of Pharmaceutical Sciences | Q5412738 |
| P1476 | title | Structure-based drug repositioning over the human TMPRSS2 protease domain: search for chemical probes able to repress SARS-CoV-2 Spike protein cleavages | |
| P478 | volume | 153 |
| Q107472858 | Drugs repurposed for COVID-19 by virtual screening of 6,218 drugs and cell-based assay | cites work | P2860 |
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