Ushbu ish iqtibos qilgan ishlar

111 ta ish

Ish: rac-Diethyl-4-methyl-2-phenyl-6-(2-carbamothioylhydrazineylidene)cyclohex-4-en-1,3-dicarboxylate: Synthesis, characterization and computational studies

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Multiwfn: A multifunctional wavefunction analyzer
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OLEX2: a complete structure solution, refinement and analysis program
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VMD: Visual molecular dynamics
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CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
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Hirshfeld surface analysis
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SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
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Fingerprinting intermolecular interactions in molecular crystals
Mark A. Spackman, Joshua J. McKinnon
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CB-Dock2: improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting
Yang Liu, Xiaocong Yang, Jianhong Gan +3
Maqola202217 iqtibos
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CrystalExplorermodel energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems
Campbell F. R. Mackenzie, Peter R. Spackman, Dylan Jayatilaka +1
Maqola201714 iqtibos
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AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
Jérôme Eberhardt, Diogo Santos‐Martins, Andreas F. Tillack +1
Maqola202111 iqtibos
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A quantum theory of molecular structure and its applications
Richard F. W. Bader
Sharh maqola19918 iqtibos
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The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis
Christian Jelsch, Krzysztof Ejsmont, Loïc Huder
Maqola20148 iqtibos
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General definition of ring puckering coordinates
Dieter Cremer, J. A. Pople
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Principles of early drug discovery
J. P. HUGHES, S. Rees, S. Barret Kalindjian +1
Sharh maqola20106 iqtibos
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NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
Julia Contreras‐García, Erin R. Johnson, Shahar Keinan +4
Maqola20116 iqtibos
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ProTox 3.0: a webserver for the prediction of toxicity of chemicals
Priyanka Banerjee, Emanuel Kemmler, Mathias Dunkel +1
Maqola20246 iqtibos
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Novel 2-benzoyl-3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazole: Synthesis, characterization and computational analysis
К. Г. Авезов, Bako B. Umarov, Bakhtiyor Ganiev +4
MaqolaSynthesis and Biological EvaluationJournal of Molecular Structure20255 iqtibos
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Ligand efficiency as a guide in fragment hit selection and optimization
Sabine Schultes, Chris de Graaf, Eric Haaksma +3
Maqola20105 iqtibos
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Ligand Binding Efficiency: Trends, Physical Basis, and Implications
Charles H. Reynolds, Brett A. Tounge, Scott D. Bembenek
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The role of ligand efficiency metrics in drug discovery
Andrew L. Hopkins, György M. Keserű, Paul D. Leeson +2
Sharh maqola20145 iqtibos
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RCSB Protein Data Bank: Architectural Advances Towards Integrated Searching and Efficient Access to Macromolecular Structure Data from the PDB Archive
Yana Rose, José M. Duarte, Robert Lowe +8
Maqola20205 iqtibos
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Target-based drug discovery, ADMET profiling and bioactivity studies of antibiotics as potential inhibitors of SARS-CoV-2 main protease (Mpro)
Misbaudeen Abdul-Hammed, Ibrahim Olaide Adedotun, Victoria Adeola Falade +3
Maqola20215 iqtibos
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Note on an Approximation Treatment for Many-Electron Systems
CHR. KN. MØLLER, M. S. Plesset
Maqola19344 iqtibos
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Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study
Maria G. Babashkina, Antonio Frontera, Alexander V. Kertman +3
Maqola20214 iqtibos
ABI

Ushbu ish iqtibos qilgan ishlar

Crystal structure refinement with<i>SHELXL</i>

Multiwfn: A multifunctional wavefunction analyzer

<i>OLEX2</i>: a complete structure solution, refinement and analysis program

VMD: Visual molecular dynamics

<i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

Hirshfeld surface analysis

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

Fingerprinting intermolecular interactions in molecular crystals

CB-Dock2: improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting

<i>CrystalExplorer</i>model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

A quantum theory of molecular structure and its applications

The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis

General definition of ring puckering coordinates

Principles of early drug discovery

NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

ProTox 3.0: a webserver for the prediction of toxicity of chemicals

Novel 2-benzoyl-3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazole: Synthesis, characterization and computational analysis

Ligand efficiency as a guide in fragment hit selection and optimization

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

The role of ligand efficiency metrics in drug discovery

RCSB Protein Data Bank: Architectural Advances Towards Integrated Searching and Efficient Access to Macromolecular Structure Data from the PDB Archive

Target-based drug discovery, ADMET profiling and bioactivity studies of antibiotics as potential inhibitors of SARS-CoV-2 main protease (Mpro)

Note on an Approximation Treatment for Many-Electron Systems

Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study