Citation Impact
Citing Papers
Computational toxicology using the OpenTox application programming interface and Bioclipse
2011
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
2012 Standout
Inkjet-printed unclonable quantum dot fluorescent anti-counterfeiting labels with artificial intelligence authentication
2019 Standout
antiSMASH 7.0: new and improved predictions for detection, regulation, chemical structures and visualisation
2023 Standout
SuperTarget and Matador: resources for exploring drug-target relationships
2007
STITCH 2: an interaction network database for small molecules and proteins
2009
Beware of docking!
2014
IUPHAR-DB: new receptors and tools for easy searching and visualization of pharmacological data
2010
cclib: A library for package‐independent computational chemistry algorithms
2007 Standout
A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity
2014 StandoutNobel
A comprehensive map of molecular drug targets
2016 Standout
The IUPHAR/BPS Guide to PHARMACOLOGY: an expert-driven knowledgebase of drug targets and their ligands
2013
Open Babel: An open chemical toolbox
2011 Standout
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
STRING v10: protein–protein interaction networks, integrated over the tree of life
2014 Standout
Natural-product-derived fragments for fragment-based ligand discovery
2012
Macrophages in immunoregulation and therapeutics
2023 Standout
ChEMBL: a large-scale bioactivity database for drug discovery
2011 Standout
Network pharmacology: the next paradigm in drug discovery
2008 Standout
Machine learning for molecular and materials science
2018 StandoutNature
eggNOG 4.5: a hierarchical orthology framework with improved functional annotations for eukaryotic, prokaryotic and viral sequences
2015 Standout
ACPYPE - AnteChamber PYthon Parser interfacE
2012 Standout
STITCH: interaction networks of chemicals and proteins
2007
PEP-FOLD: an updated de novo structure prediction server for both linear and disulfide bonded cyclic peptides
2012
ZINCPharmer: pharmacophore search of the ZINC database
2012
Synthetic organic dyes as contaminants of the aquatic environment and their implications for ecosystems: A review
2020 Standout
Molecular fingerprint similarity search in virtual screening
2014
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
Planning chemical syntheses with deep neural networks and symbolic AI
2018 Nature
PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
2010 Standout
The Chemical Information Ontology: Provenance and Disambiguation for Chemical Data on the Biological Semantic Web
2011
New pyrrole-based histone deacetylase inhibitors: Binding mode, enzyme- and cell-based investigations
2008
Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry
2007
STITCH 4: integration of protein–chemical interactions with user data
2013
SwissParam: A fast force field generation tool for small organic molecules
2011 Standout
DG-AMMOS: A New tool to generate 3D conformation of small molecules using D istance G eometry and A utomated M olecular M echanics O ptimization for in silico S creening
2009
Artificial intelligence in drug development: present status and future prospects
2018 Standout
A similarity-based QSAR model for predicting acute toxicity towards the fathead minnow (Pimephales promelas)
2015
Large‐scale prediction of drug–target relationships
2008
Automated structure prediction of trans-acyltransferase polyketide synthase products
2019
PubChem chemical structure standardization
2018
Applications of machine learning in drug discovery and development
2019 Standout
Discovering faster matrix multiplication algorithms with reinforcement learning
2022 StandoutNatureNobel
Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata
2017
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
The STRING database in 2011: functional interaction networks of proteins, globally integrated and scored
2010 Standout
Neurobehavioural effects of developmental toxicity
2014 Standout
MetaboLights—an open-access general-purpose repository for metabolomics studies and associated meta-data
2012 Standout
STRING 8--a global view on proteins and their functional interactions in 630 organisms
2008 Standout
Chemical Entities of Biological Interest: an update
2009
The IUPHAR/BPS Guide to PHARMACOLOGY in 2018: updates and expansion to encompass the new guide to IMMUNOPHARMACOLOGY
2017 Standout
Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets
2015
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning
2016
Artificial intelligence in drug discovery and development
2020 Standout
Regulatory Macrophages and Tolerogenic Dendritic Cells in Myeloid Regulatory Cell-Based Therapies
2021
NIH Image to ImageJ: 25 years of image analysis
2012 Standout
Generative Model for the Inverse Design of Metasurfaces
2018 Standout
The Blue Obelisk—Interoperability in Chemical Informatics
2006
CHEM21 selection guide of classical- and less classical-solvents
2015 Standout
Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule
2010
Molecular Docking and Structure-Based Drug Design Strategies
2015 Standout
QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport, and hERG Liability
2012
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules
2019 Standout
Residue Preference Mapping of Ligand Fragments in the Protein Data Bank
2011
Analysis of Past and Present Synthetic Methodologies on Medicinal Chemistry: Where Have All the New Reactions Gone?
2015 Standout
PubChem 2023 update
2022 Standout
WhichCyp: prediction of cytochromes P450 inhibition
2013
PubChem 2019 update: improved access to chemical data
2018 Standout
Computation-Guided Rational Design of a Peptide Motif That Reacts with Cyanobenzothiazoles via Internal Cysteine–Lysine Relay
2018 StandoutNobel
MetaboAnalyst 4.0: towards more transparent and integrative metabolomics analysis
2018 Standout
ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI)
2009
Using MetaboAnalyst 4.0 for Comprehensive and Integrative Metabolomics Data Analysis
2019 Standout
Neural‐Symbolic Machine Learning for Retrosynthesis and Reaction Prediction
2017
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
2015 Standout
Natural Products as Sources of New Drugs from 1981 to 2014
2016 Standout
Microglial M1/M2 polarization and metabolic states
2015 Standout
Data-driven prediction of battery cycle life before capacity degradation
2019 Standout
The SMARTCyp cytochrome P450 metabolism prediction server
2010
sMOL Explorer: an open source, web-enabled database and exploration tool for Small MOLecules datasets
2007
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
2012 Standout
Pyrrole: a resourceful small molecule in key medicinal hetero-aromatics
2015 Standout
ZINC 15 – Ligand Discovery for Everyone
2015 Standout
Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks
2017
CASMI: And the Winner is . . .
2013
Works of Matteo Floris being referenced
Support Vector Machine (SVM) as Alternative Tool to Assign Acute Aquatic Toxicity Warning Labels to Chemicals
2010
A generalizable definition of chemical similarity for read-across
2014
MMsDusty: an Alternative InChI‐Based Tool to Minimize Chemical Redundancy
2013
An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes
2014
Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics
2006
Swimming into peptidomimetic chemical space using pepMMsMIMIC
2011
Coexpression of CD163 and CD141 identifies human circulating IL-10-producing dendritic cells (DC-10)
2019