Citation Impact
Citing Papers
Expanded therapeutic potential in activity space of next-generation 5-nitroimidazole antimicrobials with broad structural diversity
2013 StandoutNobel
A survey of best practices for RNA-seq data analysis
2016 Standout
Computational mass spectrometry for small molecules
2013
Consensus queries in ligand-based virtual screening experiments
2017
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products
2018 Standout
The role of artificial intelligence in healthcare: a structured literature review
2021 Standout
Metabolomic database annotations via query of elemental compositions: Mass accuracy is insufficient even at less than 1 ppm
2006
Mass spectrometry‐based metabolomics
2006 Standout
The re-emergence of natural products for drug discovery in the genomics era
2015 Standout
New kids on the block: novel informatics methods for natural product discovery
2014
Is nontarget screening of emerging contaminants by LC-HRMS successful? A plea for compound libraries and computer tools
2012
Natural product agonists of peroxisome proliferator-activated receptor gamma (PPARγ): a review
2014 Standout
Guidance for the identification of endocrine disruptors in the context of Regulations (EU) No 528/2012 and (EC) No 1107/2009
2018 Standout
From Machine Learning to Natural Product Derivatives that Selectively Activate Transcription Factor PPARγ
2009
Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches
2013
Identification of novel micropollutants in wastewater by a combination of suspect and nontarget screening
2013
How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry
2009
Human Intestinal Transporter Database: QSAR Modeling and Virtual Profiling of Drug Uptake, Efflux and Interactions
2012
PubChem Substance and Compound databases
2015 Standout
MassTRIX: mass translator into pathways
2008
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry
2007
Metabolomics: the apogee of the omics trilogy
2012 Standout
Artificial intelligence in drug development: present status and future prospects
2018 Standout
Role of the gut microbiota in nutrition and health
2018 Standout
Metabolomics: beyond biomarkers and towards mechanisms
2016 Standout
Identifying Small Molecules via High Resolution Mass Spectrometry: Communicating Confidence
2014 Standout
Chemical predictive modelling to improve compound quality
2013
Identification strategy for unknown pollutants using high-resolution mass spectrometry: Androgen-disrupting compounds identified through effect-directed analysis
2011
3D-QSAR in Drug Design - A Review
2010
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis
2015 Standout
Type 2 diabetes mellitus
2015 Standout
The challenge of identifying non-intentionally added substances from food packaging materials: A review
2013
Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources
2015
A Dynamic Survey of Graph Labeling
2022 Standout
Further exploring r metrics for validation of QSPR models
2011 Standout
The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences
2003
Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery
2019
Artificial intelligence in drug discovery and development
2020 Standout
The metaRbolomics Toolbox in Bioconductor and beyond
2019
Insulin sensitizers in 2013: new insights for the development of novel therapeutic agents to treat metabolic diseases
2013
Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction
2010
Vertex-magic labelings of regular graphs II
2009
MoleculeNet: a benchmark for molecular machine learning
2017 Standout
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
2015 Standout
Azole-Based Energetic Salts
2011 Standout
Ammonia Clathrate Hydrate As Seen from Grand Canonical Monte Carlo Simulations
2018 Standout
Paving the Way for Lignin Valorisation: Recent Advances in Bioengineering, Biorefining and Catalysis
2016 Standout
A Machine Learning-Based Method To Improve Docking Scoring Functions and Its Application to Drug Repurposing
2011
Water Analysis: Emerging Contaminants and Current Issues
2014 Standout
Toward a Global Understanding of Chemical Pollution: A First Comprehensive Analysis of National and Regional Chemical Inventories
2020 Standout
Petroleomics: Chemistry of the underworld
2008
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
2012 Standout
High-throughput screening of chemicals as functional substitutes using structure-based classification models
2016
Study on Transformation of Natural Organic Matter in Source Water during Chlorination and Its Chlorinated Products using Ultrahigh Resolution Mass Spectrometry
2012
Mass spectral fragmentation of trimethylsilylated small molecules
2016
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
Chemical space as a source for new drugs
2010
Extended-Connectivity Fingerprints
2010 Standout
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Deep Eutectic Solvents: A Review of Fundamentals and Applications
2020 Standout
Designing solid-state electrolytes for safe, energy-dense batteries
2020 Standout
Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components: An In Silico Modeling Approach
2019
Chemo- and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review
2014
MetaboAnalyst 4.0: towards more transparent and integrative metabolomics analysis
2018 Standout
Molecular Docking: Challenges, Advances and its Use in Drug Discovery Perspective
2018 Standout
ETCM: an encyclopaedia of traditional Chinese medicine
2018 Standout
A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking
2010
FiehnLib: Mass Spectral and Retention Index Libraries for Metabolomics Based on Quadrupole and Time-of-Flight Gas Chromatography/Mass Spectrometry
2009 Standout
Modeling Liver-Related Adverse Effects of Drugs Using kNearest Neighbor Quantitative Structure−Activity Relationship Method
2010
MetFusion: integration of compound identification strategies
2013
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
2021 Standout
Machine Learning Methods for Property Prediction in Chemoinformatics:Quo Vadis?
2012
Data-driven prediction of battery cycle life before capacity degradation
2019 Standout
Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials
2016
Recent advances in artificial intelligence and machine learning for nonlinear relationship analysis and process control in drinking water treatment: A review
2020 Standout
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set
2011
A Comprehensive Review on Medicinal Plants as Antimicrobial Therapeutics: Potential Avenues of Biocompatible Drug Discovery
2019 Standout
Machine learning methods in chemoinformatics
2014
Biotransformation Pathways of Biocides and Pharmaceuticals in Freshwater Crustaceans Based on Structure Elucidation of Metabolites Using High Resolution Mass Spectrometry
2013
CASMI: And the Winner is . . .
2013
MetaboAnalyst 5.0: narrowing the gap between raw spectra and functional insights
2021 Standout
Works of Markus Meringer being referenced
CASE via MS: Ranking Structure Candidates by Mass Spectra
2006
High-precision frequency measurements: indispensable tools at the core of the molecular-level analysis of complex systems
2007
2D QSAR of PPARγ agonist binding and transactivation
2006
The use of MS classifiers and structure generation to assist in the identification of unknowns in effect-directed analysis
2008
Automated Strategies To Identify Compounds on the Basis of GC/EI-MS and Calculated Properties
2011
Beyond Terrestrial Biology: Charting the Chemical Universe of α-Amino Acid Structures
2013
Molecules in Silico: A Graph Description of Chemical Reactions
2007
Matching Structures to Mass Spectra Using Fragmentation Patterns: Are the Results As Good As They Look?
2009
y-Randomization and Its Variants in QSPR/QSAR
2007
Small Molecule Identification with MOLGEN and Mass Spectrometry
2013
Molecules in silico: A Graph Description of Chemical Reactions.
2007
Fast generation of regular graphs and construction of cages
1999
MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry
2011
QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points
2004
Molecules in Silico: The Generation of Structural Formulae and Its Applications
2004
Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties
2012
MOLGEN-CID A Canonizer for Molecules and Graphs Accessible through the Internet
2004