Ushbu ish iqtibos qilgan ishlar

68 ta ish

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

Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen
Maqola2011110 iqtibos
ABI
VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten
Maqola199677 iqtibos
ABI
<i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
Peter R. Spackman, Michael J. Turner, Joshua J. McKinnon +4
Maqola202177 iqtibos
ABI
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke
Maqola199374 iqtibos
ABI
Hirshfeld surface analysis
Mark A. Spackman, Dylan Jayatilaka
Maqola200861 iqtibos
ABI
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
R. Krishnan, J. Stephen Binkley, Rolf Seeger +1
Maqola198029 iqtibos
ABI
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
Antoine Daina, Olivier Michielin, Vincent Zoete
Maqola201722 iqtibos
ABI
Fingerprinting intermolecular interactions in molecular crystals
Mark A. Spackman, Joshua J. McKinnon
Maqola200221 iqtibos
ABI
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
ABI
<i>CrystalExplorer</i>model 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
ABI
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
ABI
A quantum theory of molecular structure and its applications
Richard F. W. Bader
Sharh maqola19918 iqtibos
ABI
The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis
Christian Jelsch, Krzysztof Ejsmont, Loïc Huder
Maqola20148 iqtibos
ABI
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Michael J. Frisch, John A. Pople, J. Stephen Binkley
Maqola19847 iqtibos
ABI
Principles of early drug discovery
J. P. HUGHES, S. Rees, S. Barret Kalindjian +1
Sharh maqola20106 iqtibos
ABI
NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
Julia Contreras‐García, Erin R. Johnson, Shahar Keinan +4
Maqola20116 iqtibos
ABI
ProTox 3.0: a webserver for the prediction of toxicity of chemicals
Priyanka Banerjee, Emanuel Kemmler, Mathias Dunkel +1
Maqola20246 iqtibos
ABI
1,3‐Dipolar Cycloadditions. Past and Future
Rolf Huisgen
Maqola19635 iqtibos
ABI
Ligand efficiency as a guide in fragment hit selection and optimization
Sabine Schultes, Chris de Graaf, Eric Haaksma +3
Maqola20105 iqtibos
ABI
Ligand Binding Efficiency: Trends, Physical Basis, and Implications
Charles H. Reynolds, Brett A. Tounge, Scott D. Bembenek
Maqola20085 iqtibos
ABI
The role of ligand efficiency metrics in drug discovery
Andrew L. Hopkins, György M. Keserű, Paul D. Leeson +2
Sharh maqola20145 iqtibos
ABI
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
ABI
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
ABI
Sickle Cell Disease: Current Drug Treatments and Functional Foods with Therapeutic Potential
Elisângela Gonçalves, Slim Smaoui, Miguel Brito +3
Sharh maqola20244 iqtibos
ABI
The emerging understanding of sickle cell disease
G. R. Serjeant
Sharh maqola20013 iqtibos
ABI