Citation Impact
Citing Papers
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
2012 Standout
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age
2011
cclib: A library for package‐independent computational chemistry algorithms
2007 Standout
Strategies for improving the sustainability of structural metals
2019 StandoutNature
The Measure of All Rings—N‐Heterocyclic Carbenes
2010 Standout
Open Babel: An open chemical toolbox
2011 Standout
SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents
2011
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
2012 Standout
DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs
2010 Standout
PLIP: fully automated protein–ligand interaction profiler
2015 Standout
Photoinduced work function changes by isomerization of a densely packed azobenzene-based SAM on Au: a joint experimental and theoretical study
2011 StandoutNobel
Machine learning for molecular and materials science
2018 StandoutNature
ACPYPE - AnteChamber PYthon Parser interfacE
2012 Standout
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility
2014 Standout
A structure-based computational workflow to predict liability and binding modes of small molecules to hERG
2020 StandoutNobel
KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries
2011
ChemMine tools: an online service for analyzing and clustering small molecules
2011
Structure-based drug screening for G-protein-coupled receptors
2012 StandoutNobel
How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry
2009
Accessible haptic technology for drug design applications
2008
An early Cenozoic perspective on greenhouse warming and carbon-cycle dynamics
2008 StandoutNature
The Chemical Information Ontology: Provenance and Disambiguation for Chemical Data on the Biological Semantic Web
2011
Q‐Dock: Low‐resolution flexible ligand docking with pocket‐specific threading restraints
2008
SwissParam: A fast force field generation tool for small organic molecules
2011 Standout
Metabolomics: the apogee of the omics trilogy
2012 Standout
Identifying conformational changes of the β2 adrenoceptor that enable accurate prediction of ligand/receptor interactions and screening for GPCR modulators
2009
Pteros: Fast and easy to use open‐source C++ library for molecular analysis
2012
ScafBank: a public comprehensive Scaffold database to support molecular hopping
2009
Very fast prediction and rationalization of pKa values for protein–ligand complexes
2008
SuperToxic: a comprehensive database of toxic compounds
2008
Subsurface water and clay mineral formation during the early history of Mars
2011 StandoutNature
SwissDock, a protein-small molecule docking web service based on EADock DSS
2011
The rise of oxygen in Earth’s early ocean and atmosphere
2014 StandoutNature
I-TASSER: a unified platform for automated protein structure and function prediction
2010 Standout
A computational approach for predicting off-target toxicity of antiviral ribonucleoside analogues to mitochondrial RNA polymerase
2018 StandoutNobel
wwLigCSRre: a 3D ligand-based server for hit identification and optimization
2009
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
Frog2: Efficient 3D conformation ensemble generator for small compounds
2010
The SIESTA method; developments and applicability
2008
A Gibbs free energy correlation for automated docking of carbohydrates
2007
A Structure-Based Approach for Mapping Adverse Drug Reactions to the Perturbation of Underlying Biological Pathways
2010
Drug Promiscuity in PDB: Protein Binding Site Similarity Is Key
2013
PyADF — A scripting framework for multiscale quantum chemistry
2011
Marine viruses — major players in the global ecosystem
2007 Standout
A Revised, Hazy Methane Greenhouse for the Archean Earth
2008
The Mawrth Vallis Region of Mars: A Potential Landing Site for the Mars Science Laboratory (MSL) Mission
2010
Human impacts on open ocean mercury concentrations
2007
The ORCA quantum chemistry program package
2020 Standout
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
2015 Standout
NIH Image to ImageJ: 25 years of image analysis
2012 Standout
The Boundaries of the Firm Revisited
1998 StandoutNobel
Van der Waals density functionals applied to solids
2011 Standout
Characteristic Features of CO2 and CO Adsorptions to Paddle-Wheel-type Porous Coordination Polymer
2017 StandoutNobel
Revisiting Carbon Flux Through the Ocean's Twilight Zone
2007 Science
Virtual screening of inorganic materials synthesis parameters with deep learning
2017
SWISS-MODEL: homology modelling of protein structures and complexes
2018 Standout
Effect of Immobilization on Gold on the Temperature Dependence of Photochromic Switching of Dithienylethenes
2013 StandoutNobel
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
2020 StandoutNobel
A negative feedback mechanism for the long‐term stabilization of Earth's surface temperature
1981 Standout
Finding MOFs for Highly Selective CO2/N2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges
2012
SambVca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands
2009
PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions
2011 Standout
ProTox-II: a webserver for the prediction of toxicity of chemicals
2018 Standout
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules
2019 Standout
Public Chemical Compound Databases
2013
PubChem 2023 update
2022 Standout
Clustered volatility in multiagent dynamics
1997
PubChem 2019 update: improved access to chemical data
2018 Standout
Accurate and Interpretable Computational Modeling of Chemical Mutagenicity
2008
Trapping a transition state in a computationally designed protein bottle
2015 StandoutScienceNobel
Bioisosteric Similarity of Molecules Based on Structural Alignment and Observed Chemical Replacements in Drugs
2009
The influence of sediment recycling and basement composition on evolution of mudrock chemistry in the southwestern United States
1995 Standout
FiehnLib: Mass Spectral and Retention Index Libraries for Metabolomics Based on Quadrupole and Time-of-Flight Gas Chromatography/Mass Spectrometry
2009 Standout
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
2015 Standout
On representing chemical environments
2013 Standout
Mercury as a Global Pollutant: Sources, Pathways, and Effects
2013 Standout
XtalOpt: An open-source evolutionary algorithm for crystal structure prediction
2010
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach
2019 StandoutNobel
Effects of climate on chemical_ weathering in watersheds
1995 Standout
The SMARTCyp cytochrome P450 metabolism prediction server
2010
Evolution of Sedimentary Rocks
2003
Data-Driven High-Throughput Prediction of the 3-D Structure of Small Molecules: Review and Progress
2011
Comparing quantitative prediction methods for the discovery of small-molecule chiral catalysts
2018
Superimpose: a 3D structural superposition server
2008
Carbon and Climate System Coupling on Timescales from the Precambrian to the Anthropocene
2007
Light-induced reversible modification of the work function of a new perfluorinated biphenyl azobenzene chemisorbed on Au (111)
2014 StandoutNobel
The “North American shale composite”: Its compilation, major and trace element characteristics
1984 Standout
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data
2013 Standout
The protein–small-molecule database, a non-redundant structural resource for the analysis of protein-ligand binding
2009
Works of M. T. Howard being referenced
The Blue Obelisk—Interoperability in Chemical Informatics
2006
Paleoclimates, ocean depth, and the oxygen isotopic composition of seawater
2006
Atmospheric composition and climate on the early Earth
2006
Enterprise a Market-Like Task Scheduler for Distributed Computing Environments
2011
Sensitivity of ocean carbon tracer distributions to particulate organic flux parameterizations
2006