scholarly article | Q13442814 |
P6179 | Dimensions Publication ID | 1085559575 |
P356 | DOI | 10.1038/SDATA.2017.73 |
P2888 | exact match | https://scigraph.springernature.com/pub.10.1038/sdata.2017.73 |
P932 | PMC publication ID | 5441290 |
P698 | PubMed publication ID | 28534867 |
P50 | author | John Markley | Q29946263 |
P2093 | author name string | William M Westler | |
Hamid R Eghbalnia | |||
Hesam Dashti | |||
P2860 | cites work | Fragment screening: an introduction | Q79414347 |
InChI, the IUPAC International Chemical Identifier | Q21146620 | ||
Open Babel: An open chemical toolbox | Q21198766 | ||
HMDB: the Human Metabolome Database | Q23039065 | ||
KEGG: kyoto encyclopedia of genes and genomes | Q24515297 | ||
HMDB 3.0--The Human Metabolome Database in 2013 | Q24595162 | ||
HMDB: a knowledgebase for the human metabolome | Q24655295 | ||
The worldwide Protein Data Bank (wwPDB): ensuring a single, uniform archive of PDB data | Q24675361 | ||
Communication and re-use of chemical information in bioscience | Q24813632 | ||
Consistency of systematic chemical identifiers within and between small-molecule databases | Q27499214 | ||
MassBank: a public repository for sharing mass spectral data for life sciences | Q27809667 | ||
MetaboLights--an open-access general-purpose repository for metabolomics studies and associated meta-data | Q27818909 | ||
Crystallography Open Database – an open-access collection of crystal structures | Q27916700 | ||
PubChem Substance and Compound databases | Q27942588 | ||
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules | Q28090714 | ||
SMILES. 2. Algorithm for generation of unique SMILES notation | Q28090803 | ||
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI | Q28133319 | ||
Review: Microfluidic applications in metabolomics and metabolic profiling | Q28392593 | ||
1H HR-MAS NMR Based Metabolic Profiling of Cells in Response to Treatment with a Hexacationic Ruthenium Metallaprism as Potential Anticancer Drug | Q28547627 | ||
The ChEBI reference database and ontology for biologically relevant chemistry: enhancements for 2013 | Q28710191 | ||
BioMagResBank | Q29614807 | ||
An integrated approach to fragment-based lead generation: philosophy, strategy and case studies from AstraZeneca's drug discovery programmes. | Q30365580 | ||
Virtual ligand screening against comparative protein structure models | Q30410854 | ||
Principles of early drug discovery | Q34150775 | ||
Reporter ligand NMR screening method for 2-oxoglutarate oxygenase inhibitors | Q34317183 | ||
Fragment based drug design: from experimental to computational approaches. | Q34397996 | ||
NMR spectroscopy for metabolomics and metabolic profiling. | Q34446558 | ||
Get Your Atoms in Order--An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm | Q34497044 | ||
Metabolic profiling, metabolomic and metabonomic procedures for NMR spectroscopy of urine, plasma, serum and tissue extracts | Q34714204 | ||
Structure-based virtual screening for drug discovery: principles, applications and recent advances. | Q35282223 | ||
Fragment-based lead discovery | Q35852295 | ||
NMRmix: A Tool for the Optimization of Compound Mixtures in 1D (1)H NMR Ligand Affinity Screens | Q35953377 | ||
Computational protein-ligand docking and virtual drug screening with the AutoDock suite | Q35989427 | ||
NMR-based metabolic profiling in healthy individuals overfed different types of fat: links to changes in liver fat accumulation and lean tissue mass | Q36245518 | ||
Screening reactive metabolites bioactivated by multiple enzyme pathways using a multiplexed microfluidic system | Q36431430 | ||
KEGG as a reference resource for gene and protein annotation | Q36434599 | ||
Metabolic profiling as a tool for understanding mechanisms of toxicity | Q37109101 | ||
Discovery of small molecule cancer drugs: successes, challenges and opportunities | Q37996113 | ||
Fragment-based lead discovery and design | Q38184631 | ||
NMRbox: A Resource for Biomolecular NMR Computation | Q38818421 | ||
Structure- and ligand-based virtual screening identifies new scaffolds for inhibitors of the oncoprotein MDM2. | Q39747547 | ||
CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures | Q41790712 | ||
Fungal metabolite screening: database of 474 mycotoxins and fungal metabolites for dereplication by standardised liquid chromatography-UV-mass spectrometry methodology | Q47731034 | ||
Digital chemistry in the Journal of Medicinal Chemistry. | Q48586057 | ||
New benchmark for chemical nomenclature software. | Q48637937 | ||
The MetaCyc database of metabolic pathways and enzymes and the BioCyc collection of Pathway/Genome Databases. | Q51141864 | ||
LC-MS/MS profiling-based secondary metabolite screening of Myxococcus xanthus. | Q54476474 | ||
Automated screening for metabolites in complex mixtures using 2D COSY NMR spectroscopy | Q57803464 | ||
Development and application of ligand-based NMR screening assays for γ-butyrobetaine hydroxylase | Q61698088 | ||
P275 | copyright license | Creative Commons Attribution 4.0 International | Q20007257 |
P6216 | copyright status | copyrighted | Q50423863 |
P304 | page(s) | 170073 | |
P577 | publication date | 2017-05-23 | |
P1433 | published in | Scientific Data | Q27725928 |
P1476 | title | Unique identifiers for small molecules enable rigorous labeling of their atoms | |
P478 | volume | 4 |
Q41614310 | Alternatives to Nuclear Overhauser Enhancement Spectroscopy Presat and Carr-Purcell-Meiboom-Gill Presat for NMR-Based Metabolomics |
Q58034457 | Applications of Parametrized NMR Spin Systems of Small Molecules |
Q64255620 | Automated evaluation of consistency within the PubChem Compound database |
Q104747658 | Chemical graph generators |
Q52587719 | NMReDATA, a standard to report the NMR assignment and parameters of organic compounds. |
Q97070241 | Probabilistic identification of saccharide moieties in biomolecules and their protein complexes |
Q47093700 | Spin System Modeling of Nuclear Magnetic Resonance Spectra for Applications in Metabolomics and Small Molecule Screening |
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