Citation Impact
Citing Papers
BonDNet: a graph neural network for the prediction of bond dissociation energies for charged molecules
2020
Deep learning with word embeddings improves biomedical named entity recognition
2017
Transfer learning for biomedical named entity recognition with neural networks
2018
BioBERT: a pre-trained biomedical language representation model for biomedical text mining
2019 Standout
The LOTUS initiative for open knowledge management in natural products research
2022
Augmenting large language models with chemistry tools
2024
ChemicalTagger: A tool for semantic text-mining in chemistry
2011
Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling
2015
Inkjet-printed unclonable quantum dot fluorescent anti-counterfeiting labels with artificial intelligence authentication
2019 Standout
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy
2016
2023 Standout
A statistical analysis of in vitro human microsomal metabolic stability of small phenyl group substituents, leading to improved design sets for parallel SAR exploration of a chemical series
2010
Rethinking amide bond synthesis
2011 StandoutNature
ChEMBL: a large-scale bioactivity database for drug discovery
2011 Standout
Machine learning for molecular and materials science
2018 StandoutNature
Database resources of the National Center for Biotechnology Information: update
2003 Standout
Organic synthesis provides opportunities to transform drug discovery
2018
Nanoscale synthesis and affinity ranking
2018 Nature
Document-level attention-based BiLSTM-CRF incorporating disease dictionary for disease named entity recognition
2019
Planning chemical syntheses with deep neural networks and symbolic AI
2018 Nature
SureChEMBL: a large-scale, chemically annotated patent document database
2015
Small-Molecule Library Screening by Docking with PyRx
2014 Standout
Automated High-Content Live Animal Drug Screening Using C. elegans Expressing the Aggregation Prone Serpin α1-antitrypsin Z
2010
Artificial intelligence in drug development: present status and future prospects
2018 Standout
Chemical predictive modelling to improve compound quality
2013
Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity
2010
The ChEMBL database in 2017
2016 Standout
Organic reactivity from mechanism to machine learning
2021
Applications of machine learning in drug discovery and development
2019 Standout
Discovering faster matrix multiplication algorithms with reinforcement learning
2022 StandoutNatureNobel
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
2017 Standout
Discovering and Summarizing Relationships Between Chemicals, Genes, Proteins, and Diseases in PubChem
2021
An image analysis toolbox for high-throughput C. elegans assays
2012 StandoutNobel
MetaboLights: a resource evolving in response to the needs of its scientific community
2019
Rings in Drugs
2014 Standout
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning
2016
3d Transition Metals for C–H Activation
2018 Standout
Automatic identification of relevant chemical compounds from patents
2019
A publicly available crystallisation data set and its application in machine learning
2017
Artificial intelligence in drug discovery and development
2020 Standout
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
2015 Standout
Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design
2018 Standout
Cheminformatic Tools for Medicinal Chemists
2010
Generative Model for the Inverse Design of Metasurfaces
2018 Standout
The Hitchhiker’s Guide to Flow Chemistry
2017 Standout
Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019
2020 Standout
Engineering enzymes for noncanonical amino acid synthesis
2018 StandoutNobel
The Organocatalytic Approach to Enantiopure 2H‐ and 3H‐Pyrroles: Inhibitors of the Hedgehog Signaling Pathway
2016 StandoutNobel
The Medicinal Chemist’s Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates
2011 Standout
Toward a Global Understanding of Chemical Pollution: A First Comprehensive Analysis of National and Regional Chemical Inventories
2020 Standout
Oxadiazoles in Medicinal Chemistry
2011 Standout
Next Generation of Fluorine-Containing Pharmaceuticals, Compounds Currently in Phase II–III Clinical Trials of Major Pharmaceutical Companies: New Structural Trends and Therapeutic Areas
2016 Standout
Deep Learning on Graphs: A Survey
2020 Standout
Water electrolysis: from textbook knowledge to the latest scientific strategies and industrial developments
2022 Standout
Accelerating the discovery of materials for clean energy in the era of smart automation
2018
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
Precise Modulation of CO2 Sorption in Ti8Ce2–Oxo Clusters: Elucidating Lewis Acidity of the Ce Metal Sites and Structural Flexibility
2024 StandoutNobel
Are We Opening the Door to a New Era of Medicinal Chemistry or Being Collapsed to a Chemical Singularity?
2019
A data fusion approach to optimize compositional stability of halide perovskites
2021 StandoutNobel
DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis
2015
Structure-Based Design of β-Site APP Cleaving Enzyme 1 (BACE1) Inhibitors for the Treatment of Alzheimer’s Disease
2013
Analysis of Past and Present Synthetic Methodologies on Medicinal Chemistry: Where Have All the New Reactions Gone?
2015 Standout
PubChem 2023 update
2022 Standout
Digital Reticular Chemistry
2020 StandoutNobel
ChatGPT Research Group for Optimizing the Crystallinity of MOFs and COFs
2023 StandoutNobel
A Simple Scale-up Strategy for Organolithium Chemistry in Flow Mode: From Feasibility to Kilogram Quantities
2016
Information Retrieval and Text Mining Technologies for Chemistry
2017
Marine natural products
2018 Standout
PubChem 2019 update: improved access to chemical data
2018 Standout
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction
2017
Synthetic organic chemistry driven by artificial intelligence
2019
Matched Molecular Pairs as a Medicinal Chemistry Tool
2011
A Design-to-Device Pipeline for Data-Driven Materials Discovery
2020
Applications of Palladium-Catalyzed C–N Cross-Coupling Reactions
2016 Standout
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
2021 Standout
Flow Chemistry on Multigram Scale: Continuous Synthesis of Boronic Acids within 1 s
2016
Beyond the Rule of 5: Lessons Learned from AbbVie’s Drugs and Compound Collection
2017
Data-driven prediction of battery cycle life before capacity degradation
2019 Standout
Modeling Physico-Chemical ADMET Endpoints with Multitask Graph Convolutional Networks
2019
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach
2019 StandoutNobel
PubChem in 2021: new data content and improved web interfaces
2020 Standout
Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development
2016
Applications of Fluorine in Medicinal Chemistry
2015 Standout
A matched molecular pair analysis of in vitro human microsomal metabolic stability measurements for methylene substitution or replacements – identification of those transforms more likely to have beneficial effects
2012
Sulfur(VI) Fluoride Exchange (SuFEx)-Enabled High-Throughput Medicinal Chemistry
2020 StandoutNobel
ZINC 15 – Ligand Discovery for Everyone
2015 Standout
Enzyme-Controlled Nitrogen-Atom Transfer Enables Regiodivergent C–H Amination
2014 StandoutNobel
MetaboAnalyst 5.0: narrowing the gap between raw spectra and functional insights
2021 Standout
Works of Daniel M. Lowe being referenced
Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists’ Bread and Butter
2016
LeadMine: a grammar and dictionary driven approach to entity recognition
2015
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS
2016
Efficient chemical-disease identification and relationship extraction using Wikipedia to improve recall
2016
Annotated Chemical Patent Corpus: A Gold Standard for Text Mining
2014
ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters
2009
Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity
2014
Chemical Name to Structure: OPSIN, an Open Source Solution
2011