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https://doi.org/10.2139/ssrn.4349371
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/chem.201405938openalex-extracted
Unprecedented Trinuclear AgI Complex with 2,4,6‐Tris(2‐pyrimidyl)‐1,3,5‐triazine as an Efficient Catalyst for the Aziridination of Olefins
inferredcites →https://doi.org/10.1002/cmdc.201600182openalex-extracted
A BOILED‐Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules
inferredcites →https://doi.org/10.1002/ejic.201402832openalex-extracted
Hybrid Material Constructed from Hg(NCS)2 and 2,4,6‐Tris(2‐pyrimidyl)‐1,3,5‐triazine (TPymT): Coordination of TPymT in a 2,2′‐Bipyridine‐Like Mode
inferredcites →https://doi.org/10.1007/bf01517946openalex-extracted
�ber Hydrazinderivate der Pyridincarbons�uren
inferredcites →https://doi.org/10.1007/s11224-022-02079-8openalex-extracted
In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins
inferredcites →https://doi.org/10.1007/s12039-022-02127-0openalex-extracted
A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins
inferredcites →https://doi.org/10.1007/s13337-021-00717-zopenalex-extracted
Target-based drug discovery, ADMET profiling and bioactivity studies of antibiotics as potential inhibitors of SARS-CoV-2 main protease (Mpro)
inferredcites →https://doi.org/10.1007/s13738-021-02237-5openalex-extracted
A chiral (1R,2R)-N,N′-bis-(salicylidene)-1,2-diphenyl-1,2-ethanediamine Schiff base dye: synthesis, crystal structure, Hirshfeld surface analysis, computational study, photophysical properties and in silico antifungal activity
inferredcites →https://doi.org/10.1007/s13738-021-02285-xopenalex-extracted
Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study
inferredcites →https://doi.org/10.1007/s13738-021-02438-yopenalex-extracted
Naphthalene-based bis-N-salicylidene aniline dyes: Crystal structures, Hirshfeld surface analysis, computational study and molecular docking with the SARS-CoV-2 proteins
inferredcites →https://doi.org/10.1016/j.ddtec.2010.11.003openalex-extracted
Ligand efficiency as a guide in fragment hit selection and optimization
inferredcites →https://doi.org/10.1016/j.jics.2023.100926openalex-extracted
DFT, ADMET, molecular docking and molecular dynamics studies of pyridoxal
inferredcites →https://doi.org/10.1016/j.jmb.2020.11.003openalex-extracted
RCSB Protein Data Bank: Architectural Advances Towards Integrated Searching and Efficient Access to Macromolecular Structure Data from the PDB Archive
inferredcites →https://doi.org/10.1016/j.molstruc.2021.131975openalex-extracted
Computational analysis of aspirin
inferredcites →https://doi.org/10.1016/j.tet.2022.132671openalex-extracted
A readily available structural analogue of integrastatins A and B: Insight into the crystal structure, Hirshfeld surface analysis and computational study
inferredcites →https://doi.org/10.1021/acs.jcim.1c00203openalex-extracted
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings
inferredcites →https://doi.org/10.1021/j100308a038openalex-extracted
The missing term in effective pair potentials
inferredcites →https://doi.org/10.1021/jm701255bopenalex-extracted
Ligand Binding Efficiency: Trends, Physical Basis, and Implications
inferredcites →https://doi.org/10.1038/nrd4163openalex-extracted
The role of ligand efficiency metrics in drug discovery
inferredcites →https://doi.org/10.1038/srep42717openalex-extracted
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
inferredcites →https://doi.org/10.1039/b203191bopenalex-extracted
Fingerprinting intermolecular interactions in molecular crystals
inferredcites →https://doi.org/10.1039/c3ce42146eopenalex-extracted
Renaissance of the coordination chemistry of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT). Part I: First crystal structure of a TPymT complex with a d-metal cation
inferredcites →https://doi.org/10.1039/c4ce00009aopenalex-extracted
Renaissance of the coordination chemistry of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT). Part II: new insights into the reaction of TPymT with Pb(NO 3 ) 2
inferredcites →https://doi.org/10.1039/c5cc01597aopenalex-extracted
Anion-induced Ag I self-assemblies with electron deficient aromatic ligands: anion–π-system interactions as a driving force for templated coordination networks
inferredcites →https://doi.org/10.1039/c5ce00097aopenalex-extracted
Elucidating the elusive crystal structure of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine
inferredcites →https://doi.org/10.1039/c5dt03435copenalex-extracted
The renaissance of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT) coordination chemistry
inferredcites →https://doi.org/10.1039/c5nj01125fopenalex-extracted
Interaction of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT) with CoX 2 (X = Cl, Br) in water: trapping of new self-assembled water–chloride/bromide clusters in a [Co(bpca) 2 ] + host (bpca = bis(2-pyrimidylcarbonyl)amidate anion)
inferredcites →https://doi.org/10.1039/d0nj00921kopenalex-extracted
Antitumor effects of novel nickel–hydrazone complexes in lung cancer cells
inferredcites →https://doi.org/10.1063/1.438955openalex-extracted
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
inferredcites →https://doi.org/10.1063/1.447079openalex-extracted
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
inferredcites →https://doi.org/10.1063/1.464913openalex-extracted
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1080/10406638.2022.2049323openalex-extracted
Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study
inferredcites →https://doi.org/10.1080/10406638.2022.2097281openalex-extracted
Salen: Insight into the Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT, and Molecular Docking Studies
inferredcites →https://doi.org/10.1093/nar/gkac394openalex-extracted
CB-Dock2: improved protein–ligand blind docking by integrating cavity detection, docking and homologous template fitting
inferredcites →https://doi.org/10.1093/nar/gky318openalex-extracted
ProTox-II: a webserver for the prediction of toxicity of chemicals
inferredcites →https://doi.org/10.1107/s1600576721002910openalex-extracted
CrystalExplorer : a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
inferredcites →https://doi.org/10.1107/s2052252514003327openalex-extracted
The enrichment ratio of atomic contacts in crystals, an indicator derived from the Hirshfeld surface analysis
inferredcites →https://doi.org/10.1107/s205225251700848xopenalex-extracted
CrystalExplorer model energies and energy frameworks: extension to metal coordination compounds, organic salts, solvates and open-shell systems
inferredcites →https://doi.org/10.1111/j.1476-5381.2010.01127.xopenalex-extracted
Principles of early drug discovery
inferredcites →https://doi.org/10.1371/journal.pmed.1003023openalex-extracted
Isoniazid-resistant tuberculosis: A problem we can no longer ignore
inferredcites →https://doi.org/10.3389/fimmu.2022.833715openalex-extracted
The COVID-19/Tuberculosis Syndemic and Potential Antibody Therapy for TB Based on the Lessons Learnt From the Pandemic
inferredcites →https://doi.org/10.3390/ijms23031508openalex-extracted
Computational Analysis of Molnupiravir
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