Citation Impact
Citing Papers
Discovery and functional interrogation of SARS-CoV-2 RNA-host protein interactions
2021 StandoutNobel
Stability of person-specific blood-based infrared molecular fingerprints opens up prospects for health monitoring
2021 StandoutNobel
A comparison of random forest and its Gini importance with standard chemometric methods for the feature selection and classification of spectral data
2009
PACKMOL : A package for building initial configurations for molecular dynamics simulations
2009 Standout
Low Data Drug Discovery with One-Shot Learning
2017
Monofunctionalized Pillar[5]arene as a Host for Alkanediamines
2011 StandoutNobel
The Novel Antimalarial Compound Dioncophylline C Forms a Complex with Heme in Solution
2007
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
2012 Standout
Model systems for β-hairpins and β-sheets
2006
Automating drug discovery
2017
Machine learning for molecular and materials science
2018 StandoutNature
Bayer’s in silico ADMET platform: a journey of machine learning over the past two decades
2020
Metal N-heterocyclic carbene complexes as potential antitumor metallodrugs
2012
Database resources of the National Center for Biotechnology Information: update
2003 Standout
Assessing Kidney Function — Measured and Estimated Glomerular Filtration Rate
2006 Standout
A New Equation to Estimate Glomerular Filtration Rate
2009 Standout
Optical fibre SERS sensors
2009
High-performance medicine: the convergence of human and artificial intelligence
2018 Standout
Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds
2008
The biofilm matrix
2010 Standout
Supervised pattern recognition in food analysis
2007
Single-molecule surface-enhanced Raman spectroscopy: a perspective on the current status
2013
Tip-enhanced Raman scattering
2008
Binding Mechanisms in Supramolecular Complexes
2009
Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors
2017
Virtual Exploration of the Small‐Molecule Chemical Universe below 160 Daltons
2005
Resonance Raman and surface- and tip-enhanced Raman spectroscopy methods to study solid catalysts and heterogeneous catalytic reactions
2010
How to Benchmark Methods for Structure-Based Virtual Screening of Large Compound Libraries
2011
Surface enhanced optical spectroscopies for bioanalysis
2011
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
Nucleotide Recognition in Water by a Guanidinium‐Based Artificial Tweezer Receptor
2011
Combined use of confocal laser scanning microscopy (CLSM) and Raman microscopy (RM): Investigations on EPS – Matrix
2008
Getting the most out of PubChem for virtual screening
2016
SERS: a versatile tool in chemical and biochemical diagnostics
2007
Surface‐Enhanced Raman Spectroscopy: Concepts and Chemical Applications
2014 Standout
Virtual screening by a new Clustering-based Weighted Similarity Extreme Learning Machine approach
2018
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery
2007
Atroposelective Total Synthesis of Axially Chiral Biaryl Natural Products
2010 Standout
Fingerprinting food: current technologies for the detection of food adulteration and contamination
2012 Standout
Copper-Mediated Coupling Reactions and Their Applications in Natural Products and Designed Biomolecules Synthesis
2008 Standout
3d Transition Metals for C–H Activation
2018 Standout
Cobalt-Catalyzed Oxidative Cyclization of Benzamides with Maleimides: Synthesis of Isoindolone Spirosuccinimides
2017
Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction
2010
Photoexpulsion of Surface-Grafted Ruthenium Complexes and Subsequent Release of Cytotoxic Cargos to Cancer Cells from Mesoporous Silica Nanoparticles
2013 StandoutNobel
Luminescent Ruthenium Complexes for Theranostic Applications
2014
MoleculeNet: a benchmark for molecular machine learning
2017 Standout
Complexation of Polyoxometalates with Cyclodextrins
2015 StandoutNobel
5-Nitroisocoumarins from tandem Castro–Stephens coupling—6-endo-dig cyclisation of 2-iodo-3-nitrobenzoic acid and arylethynes and ring-closure of methyl 2-alkynyl-3-nitrobenzoates with electrophiles
2006
Azole-Based Energetic Salts
2011 Standout
DNA as Supramolecular Scaffold for Porphyrin Arrays on the Nanometer Scale
2007
Cucurbituril-Based Molecular Recognition
2015 Standout
Ynamides: A Modern Functional Group for the New Millennium
2010 Standout
Surface-Enhanced Raman Spectroscopy for Bioanalysis: Reliability and Challenges
2018 Standout
Copper-Catalyzed Aerobic Oxidative Intramolecular Alkene C–H Amination Leading to N-Heterocycles
2011
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
2012 Standout
Electroreductive intermolecular coupling of phthalimides with aldehydes: application to the synthesis of alkylideneisoindolin-1-ones
2012
The Sonogashira Reaction: A Booming Methodology in Synthetic Organic Chemistry
2007 Standout
Synthesis of trinorbornane
2017 StandoutNobel
Molecular-Scale Electronics: From Concept to Function
2016 Standout
Ni(II)-Catalyzed C(sp2)–H Alkynylation/Annulation with Terminal Alkynes under an Oxygen Atmosphere: A One-Pot Approach to 3-Methyleneisoindolin-1-one
2016
Tip-Enhanced Raman Spectroscopy: Near-Fields Acting on a Few Molecules
2012
Carbohydrate-Mediated Purification of Petrochemicals
2015 StandoutNobel
DEKOIS: Demanding Evaluation Kits for Objective in Silico Screening — A Versatile Tool for Benchmarking Docking Programs and Scoring Functions
2011
Sequence-Specific Recognition and Cooperative Dimerization of N-Terminal Aromatic Peptides in Aqueous Solution by a Synthetic Host
2006
Synthesis, Characterization, and Biological Evaluation of New Ru(II) Polypyridyl Photosensitizers for Photodynamic Therapy
2014
Metal-Catalyzed Decarboxylative C–H Functionalization
2017 Standout
The development of anticancer ruthenium(ii ) complexes: from single molecule compounds to nanomaterials
2017 Standout
Ancistrocladinium A and B, the First N,C-Coupled Naphthyldihydroisoquinoline Alkaloids, from a Congolese Ancistrocladus Species
2006
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules
2019 Standout
The Ubiquitin-Proteasome System Plays an Important Role during Various Stages of the Coronavirus Infection Cycle
2010
Activities of Naphthylisoquinoline Alkaloids and Synthetic Analogs againstLeishmania major
2006
LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening
2020
PubChem 2023 update
2022 Standout
Copper(II) Triflate Catalyzed Amination and Aziridination of 2-Alkyl Substituted 1,3-Dicarbonyl Compounds
2012
Aerobic Copper-Catalyzed Organic Reactions
2013 Standout
Synthesis of 3-(arylmethylene)isoindolin-1-ones from ynamides by Heck–Suzuki–Miyaura domino reactions. Application to the synthesis of lennoxamine
2006
Synthetic Organic Electrochemical Methods Since 2000: On the Verge of a Renaissance
2017 Standout
Ruthenium polypyridyl complexes as inducer of ROS-mediated apoptosis in cancer cells by targeting thioredoxin reductase
2014
PubChem 2019 update: improved access to chemical data
2018 Standout
SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening
2016
Shaping the interaction landscape of bioactive molecules
2013
Prediction of heating values of biomass fuel from elemental composition
2005 Standout
Simple Cystatin C–Based Prediction Equations for Glomerular Filtration Rate Compared with the Modification of Diet in Renal Disease Prediction Equation for Adults and the Schwartz and the Counahan–Barratt Prediction Equations for Children
2005
Advances in Synthetic Applications of Hypervalent Iodine Compounds
2016 Standout
Impact of Natural Products on Developing New Anti-Cancer Agents
2009 Standout
Ancistrotanzanine C and Related 5,1‘- and 7,3‘-Coupled Naphthylisoquinoline Alkaloids fromAncistrocladustanzaniensis
2004
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
2021 Standout
Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes
2016 StandoutNobel
Development of Peptidomimetics with a Vinyl Sulfone Warhead as Irreversible Falcipain-2 Inhibitors
2008
Protein homology reveals new targets for bioactive small molecules
2015
Visible‐Light Photocatalysis: Does It Make a Difference in Organic Synthesis?
2018 Standout
PubChem in 2021: new data content and improved web interfaces
2020 Standout
Transition Metal-Catalyzed C–H Amination: Scope, Mechanism, and Applications
2017 Standout
Cobalt(II)-Catalyzed Decarboxylative C–H Activation/Annulation Cascades: Regioselective Access to Isoquinolones and Isoindolinones
2016
Molecular and Cellular Characterization of the Biological Effects of Ruthenium(II) Complexes Incorporating 2-Pyridyl-2-pyrimidine-4-carboxylic Acid
2012
Ancistrobenomine A, the First Naphthylisoquinoline Oxygenated at Me-3, and Related 5,1‘-Coupled Alkaloids, from the “New” Plant Species Ancistrocladus benomensis
2004
Stapled β-Hairpins Featuring 4-Mercaptoproline
2021 StandoutNobel
Performing tip‐enhanced Raman spectroscopy in liquids
2009
Heterocyclic Nanographenes and Other Polycyclic Heteroaromatic Compounds: Synthetic Routes, Properties, and Applications
2016 Standout
REPROVIS-DB: A Benchmark System for Ligand-Based Virtual Screening Derived from Reproducible Prospective Applications
2011
A Natural Love of Natural Products
2008
Design Strategies for Water-Soluble Small Molecular Chromogenic and Fluorogenic Probes
2013 Standout
A Chiroptical Photoswitchable DNA Complex
2011 StandoutNobel
Ruthenium-Catalyzed Cyclization of Aromatic Nitriles with Alkenes: Stereoselective Synthesis of (Z)-3-Methyleneisoindolin-1-ones
2014
Generation of Anti-trypanosomal Agents through Concise Synthesis and Structural Diversification of Sesquiterpene Analogues
2011 StandoutNobel
Application of Mid-infrared and Raman Spectroscopy to the Study of Bacteria
2011
A PORTABLE RAMAN SYSTEM FOR THE IDENTIFICATION OF FOODBORNE PATHOGENIC BACTERIA
2008
Works of Knut Baumann being referenced
Efficiency of different measures for defining the applicability domain of classification models
2017
Evaluation of arene ruthenium(ii ) N-heterocyclic carbene complexes as organometallics interacting with thiol and selenol containing biomolecules
2012
Evaluation of extended parameter sets for the 3D-QSAR technique MaP: Implications for interpretability and model quality exemplified by antimalarially active naphthylisoquinoline alkaloids
2003
Towards a Detailed Understanding of Bacterial Metabolism—Spectroscopic Characterization of Staphylococcus Epidermidis
2006
Inhibitors of Cysteine Proteases
2006
Neue Mikrotubuli‐Stabilisatoren: Jenseits von Paclitaxel und Docetaxel
2005
Chemoinformatic Classification Methods and their Applicability Domain
2016
Classification of lactic acid bacteria with UV‐resonance Raman spectroscopy
2006
Aziridide‐Based Inhibitors of Cathepsin L: Synthesis, Inhibition Activity, and Docking Studies
2006
Charge Interactions Do the Job: A Combined Statistical and Combinatorial Approach to Finding Artificial Receptors for Binding Tetrapeptides in Water
2005
Characterization of bacterial growth and the influence of antibiotics by means of UV resonance Raman spectroscopy
2006
Screening of electrophilic compounds yields an aziridinyl peptide as new active-site directed SARS-CoV main protease inhibitor
2005
A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulations
2002
Gaussian mixture discriminant analysis for the single-cell differentiation of bacteria using micro-Raman spectroscopy
2009
Mapping Property Distributions of Molecular Surfaces: Algorithm and Evaluation of a Novel 3D Quantitative Structure−Activity Relationship Technique
2003
From Catalysts to Bioactive Organometallics: Do Grubbs Catalysts Trigger Biological Effects?
2011
NMR Spectroscopic and Molecular Modelling Studies on Cyclodextrin–Dipeptide Inclusion Complexes
2005
Cross-validation as the objective function for variable-selection techniques
2003
Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics
2008
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping
2005
Comparison of Cyclodextrin‐Dipeptide Inclusion Complexes in the Absence and Presence of Urea by Means of Capillary Electrophoresis, Nuclear Magnetic Resonance and Molecular Modeling
2007
Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data
2009
Ladungswechselwirkungen machen es möglich: ein kombinierter statistischer und kombinatorischer Ansatz zur Auffindung künstlicher Rezeptoren für die Bindung von Tetrapeptiden in Wasser
2005
Uniform-length molecular descriptors for quantitative structureâproperty relationships (QSPR) and quantitative structureâactivity relationships (QSAR): classification studies and similarity searching
1999
The Influence of Fluoroquinolone Drugs on the Bacterial Growth of S. epidermidis Utilizing the Unique Potential of Vibrational Spectroscopy
2007
Structure−Activity Relationships in a Series of Bisquaternary Bisphthalimidine Derivatives Modulating the Muscarinic M2-Receptor Allosterically
2000
Computer-assisted IR spectra prediction — linked similarity searches for structures and spectra
1997
A New Lead for Nonpeptidic Active-Site-Directed Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus Main Protease Discovered by a Combination of Screening and Docking Methods
2005