Citation Impact
Citing Papers
Characterization of MicroRNA Expression Levels and Their Biological Correlates in Human Cancer Cell Lines
2007 StandoutNobel
Comprehensive computational design of ordered peptide macrocycles
2017 StandoutScienceNobel
Ligand-Directed Surface Profiling of Human Cancer Cells with Combinatorial Peptide Libraries
2006
Development and Implementation of a 384-Well Homogeneous Fluorescence Intensity High-Throughput Screening Assay to Identify Mitogen-Activated Protein Kinase Phosphatase-1 Dual-Specificity Protein Phosphatase Inhibitors
2007
Pharmacological inhibition of cystine–glutamate exchange induces endoplasmic reticulum stress and ferroptosis
2014 Standout
Computational approaches to chemical hazard assessment
2017
Prediction of N-Methyl-D-Aspartate Receptor GluN1-Ligand Binding Affinity by a Novel SVM-Pose/SVM-Score Combinatorial Ensemble Docking Scheme
2017
Digitalization to achieve sustainable development goals: Steps towards a Smart Green Planet
2021 Standout
Expansive discovery of chemically diverse structured macrocyclic oligoamides
2024 StandoutScienceNobel
The advantages of the Matthews correlation coefficient (MCC) over F1 score and accuracy in binary classification evaluation
2020 Standout
Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability
2016
The Chemical and Products Database, a resource for exposure-relevant data on chemicals in consumer products
2018 Standout
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
2017
In silico ADME/T modelling for rational drug design
2015
The influence of drug-like concepts on decision-making in medicinal chemistry
2007 Standout
Open Babel: An open chemical toolbox
2011 Standout
Cancer drug resistance: an evolving paradigm
2013 Standout
New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
2010 Standout
β-Neurexin Is a Ligand for the Staphylococcus aureus MSCRAMM SdrC
2010 StandoutNobel
Network pharmacology: the next paradigm in drug discovery
2008 Standout
A review of stimuli-responsive nanocarriers for drug and gene delivery
2008 Standout
Computational prediction of immune cell cytotoxicity
2017
Machine learning for molecular and materials science
2018 StandoutNature
Role of computer-aided drug design in modern drug discovery
2015
Scientific Software Development Is Not an Oxymoron
2006
Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties
2018 Standout
Analysis of drug-induced effect patterns to link structure and side effects of medicines
2005
Targeting multidrug resistance in cancer
2006 Standout
Designing antimicrobial peptides: form follows function
2011 Standout
Linking tumor cell cytotoxicity to mechanism of drug action: An integrated analysis of gene expression, small‐molecule screening and structural databases
2005
Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites
2021 StandoutNobel
Advanced tools for the safety assessment of nanomaterials
2018
Leadlikeness and structural diversity of synthetic screening libraries
2006
SuperToxic: a comprehensive database of toxic compounds
2008
The Use of Genomic Information to Optimize Cancer Chemotherapy
2011
The ChEMBL database in 2017
2016 Standout
Predicting drug sensitivity and resistance
2004
Applications of machine learning in drug discovery and development
2019 Standout
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry
2020
vNN Web Server for ADMET Predictions
2017
Computational toxicology—a tool for early safety evaluation
2009
Display technologies: Application for the discovery of drug and gene delivery agents☆
2006
Natural products in drug discovery
2008 Standout
Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources
2015
The NCI60 human tumour cell line anticancer drug screen
2006 Standout
Identification of Chemical Compounds that Induce HIF-1α Activity
2009 StandoutNobel
Targeting the Achilles Heel of Multidrug-Resistant Cancer by Exploiting the Fitness Cost of Resistance
2014
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
Assessment of in Vitro and in Vivo Activities in the National Cancer Institute's Anticancer Screen with Respect to Chemical Structure, Target Specificity, and Mechanism of Action
2006
Emerging Engineered Wood for Building Applications
2022 Standout
Outside the Safe Operating Space of the Planetary Boundary for Novel Entities
2022 Standout
Artificial intelligence in drug discovery and development
2020 Standout
MoleculeNet: a benchmark for molecular machine learning
2017 Standout
EDC-2: The Endocrine Society's Second Scientific Statement on Endocrine-Disrupting Chemicals
2015 Standout
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures
2015 Standout
Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure
2009
Solving the Nonalignment of Methods and Approaches Used in Microplastic Research to Consistently Characterize Risk
2020
Oxidative Stress, Prooxidants, and Antioxidants: The Interplay
2014 Standout
Practical Aspects of Computational Chemistry
2009
Update on EPA’s ToxCast Program: Providing High Throughput Decision Support Tools for Chemical Risk Management
2012
An introduction to decision tree modeling
2004
Spatial prediction of flood susceptible areas using rule based decision tree (DT) and a novel ensemble bivariate and multivariate statistical models in GIS
2013 Standout
Toward a Global Understanding of Chemical Pollution: A First Comprehensive Analysis of National and Regional Chemical Inventories
2020 Standout
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
2012 Standout
Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints
2014
Computational Modeling of β-Secretase 1 (BACE-1) Inhibitors Using Ligand Based Approaches
2016
Water electrolysis: from textbook knowledge to the latest scientific strategies and industrial developments
2022 Standout
Catalytic Asymmetric Hydroalkoxylation of C–C Multiple Bonds
2021 StandoutNobel
Improving the Human Hazard Characterization of Chemicals: A Tox21 Update
2013
The Toxicity Data Landscape for Environmental Chemicals
2008
ProTox-II: a webserver for the prediction of toxicity of chemicals
2018 Standout
First Steps Toward Sustainable Circular Uses of Chemicals: Advancing the Assessment and Management Paradigm
2021
Per- and Polyfluoroalkyl Substance Toxicity and Human Health Review: Current State of Knowledge and Strategies for Informing Future Research
2020 Standout
Molecular Docking: Shifting Paradigms in Drug Discovery
2019 Standout
Machine Learning in Computer-Aided Synthesis Planning
2018
Acute Oral Toxicity Evaluations of Some Zinc(II) Complexes Derived from 1-(2-Salicylaldiminoethyl)piperazine Schiff Bases in Rats
2012
Deep Eutectic Solvents: A Review of Fundamentals and Applications
2020 Standout
Predictive and mechanistic multivariate linear regression models for reaction development
2018
Digital Reticular Chemistry
2020 StandoutNobel
Biospectra Analysis: Model Proteome Characterizations for Linking Molecular Structure and Biological Response
2005
Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists
2019
Statistical models are able to predict ionic liquid viscosity across a wide range of chemical functionalities and experimental conditions
2018
The Chemical Genomic Portrait of Yeast: Uncovering a Phenotype for All Genes
2008 Science
Reactive Oxygen Species (ROS)-Based Nanomedicine
2019 Standout
Screening for Chemical Contributions to Breast Cancer Risk: A Case Study for Chemical Safety Evaluation
2015
A perspective on multi‐target drug discovery and design for complex diseases
2018
Precision and recall oncology: combining multiple gene mutations for improved identification of drug-sensitive tumours
2017
Designing for a green chemistry future
2020 Science
Modeling Liver-Related Adverse Effects of Drugs Using kNearest Neighbor Quantitative Structure−Activity Relationship Method
2010
Using Machine Learning to Classify Bioactivity for 3486 Per- and Polyfluoroalkyl Substances (PFASs) from the OECD List
2019
ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
2021 Standout
Metallic implant biomaterials
2014 Standout
Predicting Hepatotoxicity Using ToxCastin VitroBioactivity and Chemical Structure
2015
Conformational Effects on the Passive Membrane Permeability of Synthetic Macrocycles
2022
Chemoinformatics Analysis Identifies Cytotoxic Compounds Susceptible to Chemoresistance Mediated by Glutathione and Cystine/Glutamate Transport System xc-
2007
Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development
2016
An Empirical Process for the Design of High-Throughput Screening Deck Filters
2006
Shining Light into Black Boxes
2012 StandoutScienceNobel
Recent advances in artificial intelligence and machine learning for nonlinear relationship analysis and process control in drinking water treatment: A review
2020 Standout
Drug Resistance in Cancer: An Overview
2014 Standout
In silico toxicology: computational methods for the prediction of chemical toxicity
2016
Natural Products for Drug Discovery in the 21st Century: Innovations for Novel Drug Discovery
2018
Caenorhabditis elegans responses to bacteria from its natural habitats
2016 StandoutNobel
Gene Expression Profiling in the Discovery, Optimization and Development of Novel Drugs: One Universal Screening Platform
2006
Big Data and Artificial Intelligence Modeling for Drug Discovery
2019
Works of Chihae Yang being referenced
Thresholds of Toxicological Concern for cosmetics-related substances: New database, thresholds, and enrichment of chemical space
2017
Identification of structure-activity relationships for adverse effects of pharmaceuticals in humans: Part B. Use of (Q)SAR systems for early detection of drug-induced hepatobiliary and urinary tract toxicities
2009
Pharmacogenomic analysis: correlating molecular substructure classes with microarray gene expression data
2002
Evaluation of high-throughput genotoxicity assays used in profiling the US EPA ToxCast™ chemicals
2009
The Expanding Role of Predictive Toxicology: An Update on the (Q)SAR Models for Mutagens and Carcinogens
2007
Systematic Analysis of Large Screening Sets in Drug Discovery
2004
Predictive Models for Carcinogenicity and Mutagenicity: Frameworks, State-of-the-Art, and Perspectives
2009
Toxicity Data Informatics: Supporting a New Paradigm for Toxicity Prediction
2008
The Art of Data Mining the Minefields of Toxicity Databases to Link Chemistry to Biology
2006
Finding Discriminating Structural Features by Reassembling Common Building Blocks
2003
ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology
2016
New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling
2015
Landscape of current toxicity databases and database standards.
2006
QSAR Modeling: Where Have You Been? Where Are You Going To?
2013
Building Predictive Models for Protein Tyrosine Phosphatase 1B Inhibitors Based on Discriminating Structural Features by Reassembling Medicinal Chemistry Building Blocks
2004
Computational Toxicology Approaches at the US Food and Drug Administration
2009