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ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions
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Structural Molecular Network for Nontargeted Screening and Prioritization of New Pollutants in Urban Wastewater
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Classification Pretraining Enhances Performance of Target-Based Affinity Prediction for Reproductive Toxicity Assessment
inferred← citeshttps://doi.org/10.1021/acs.jchemed.3c00899openalex-snapshot
Introducing a Toxicological Perspective to View Chemicals: A Web-Based Class for Educating Green Molecular Design
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00360openalex-snapshot
Metabolic Forest: Predicting the Diverse Structures of Drug Metabolites
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00640openalex-snapshot
Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound Spaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01163openalex-snapshot
Benchmarking Molecular Feature Attribution Methods with Activity Cliffs
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00297openalex-snapshot
IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00787openalex-snapshot
Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00396openalex-snapshot
Interpretable Molecular Property Predictions Using Marginalized Graph Kernels
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00978openalex-snapshot
BigSMARTS: A Topologically Aware Query Language and Substructure Search Algorithm for Polymer Chemical Structures
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01979openalex-snapshot
MolProphet: A One-Stop, General Purpose, and AI-Based Platform for the Early Stages of Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00127openalex-snapshot
Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00512openalex-snapshot
BartSmiles: Generative Masked Language Models for Molecular Representations
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00415openalex-snapshot
Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02769openalex-snapshot
Functional Groups Are All You Need for Chemically Interpretable Molecular Property Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02784openalex-snapshot
A Canonical Text Representation for Polymers via BigSMILES and Tree Automata
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00194openalex-snapshot
Pred-Skin: A Fast and Reliable Web Application to Assess Skin Sensitization Effect of Chemicals
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00244openalex-snapshot
Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00574openalex-snapshot
Luciferase Advisor: High-Accuracy Model To Flag False Positive Hits in Luciferase HTS Assays
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00677openalex-snapshot
Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00685openalex-snapshot
Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00249openalex-snapshot
Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00250openalex-snapshot
Comparing Molecular Patterns Using the Example of SMARTS: Theory and Algorithms
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6c01790openalex-snapshot
Toxicological Knowledge–Guided Graph Learning for Interpretable and Generalizable Molecular Toxicity Prediction
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b01476openalex-snapshot
Application of Negative Design To Design a More Desirable Virtual Screening Library
inferred← citeshttps://doi.org/10.1021/acs.oprd.1c00158openalex-snapshot
Low-Level Quantification of tert-Butyl Nitrite in a Pharmaceutical Intermediate
inferred← citeshttps://doi.org/10.1021/acsomega.3c00596openalex-snapshot
Digital Transformation in Toxicology: Improving Communication and Efficiency in Risk Assessment
inferred← citeshttps://doi.org/10.1021/acsomega.3c01725openalex-snapshot
Modeling and Insights into the Structural Characteristics of Chemical Mitochondrial Toxicity
inferred← citeshttps://doi.org/10.1021/acssuschemeng.7b04220openalex-snapshot
A Perspective and a New Integrated Computational Strategy for Skin Sensitization Assessment
inferred← citeshttps://doi.org/10.1021/ci400213dopenalex-snapshot
Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions
inferred← citeshttps://doi.org/10.1021/ci5005288openalex-snapshot
How Accurately Can We Predict the Melting Points of Drug-like Compounds?
inferred← citeshttps://doi.org/10.1021/ci500611vopenalex-snapshot
Discovering Structural Alerts for Mutagenicity Using Stable Emerging Molecular Patterns
inferred← citeshttps://doi.org/10.1021/ci500667vopenalex-snapshot
New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling
inferred← citeshttps://doi.org/10.1021/mp3006193openalex-snapshot
Physicochemical and DMPK In Silico Models: Facilitating Their Use by Medicinal Chemists
inferred← citeshttps://doi.org/10.1038/nrd4706openalex-snapshot
A community-based approach to new antibiotic discovery
inferred← citeshttps://doi.org/10.1038/s41570-024-00593-3openalex-snapshot
Tackling assay interference associated with small molecules
inferred← citeshttps://doi.org/10.1038/s41597-026-07357-2openalex-snapshot
SangsterLogP - the largest publicly available dataset of logP values
inferred← citeshttps://doi.org/10.1038/s41598-017-02365-0openalex-snapshot
CarcinoPred-EL: Novel models for predicting the carcinogenicity of chemicals using molecular fingerprints and ensemble learning methods
inferred← citeshttps://doi.org/10.1038/s41598-017-11194-0openalex-snapshot
Novel selective, potent naphthyl TRPM8 antagonists identified through a combined ligand- and structure-based virtual screening approach
inferred← citeshttps://doi.org/10.1038/s41598-024-79453-5openalex-snapshot
Prediction of key toxicity endpoints of AP-238 a new psychoactive substance for clinical toxicology and forensic purposes using in silico methods
inferred← citeshttps://doi.org/10.1038/s42004-024-01155-wopenalex-snapshot
Enhancing property and activity prediction and interpretation using multiple molecular graph representations with MMGX
inferred← citeshttps://doi.org/10.1039/9781782623731-00120openalex-snapshot
Chemical Similarity, Shape Matching and QSAR
inferred← citeshttps://doi.org/10.1039/c9sc01928fopenalex-snapshot
Efficient multi-objective molecular optimization in a continuous latent space
inferred← citeshttps://doi.org/10.1039/d2dd00081dopenalex-snapshot
Cell morphology-guided de novo hit design by conditioning GANs on phenotypic image features
inferred← citeshttps://doi.org/10.1039/d2dd00099gopenalex-snapshot
Chemical representation learning for toxicity prediction
inferred← citeshttps://doi.org/10.1039/d2dd00136eopenalex-snapshot
Generating structural alerts from toxicology datasets using the local interpretable model-agnostic explanations method
inferred← citeshttps://doi.org/10.1039/d3ra07322jopenalex-snapshot
MolToxPred: small molecule toxicity prediction using machine learning approach
inferred← citeshttps://doi.org/10.1039/d5dd00576kopenalex-snapshot
Benchmarking explainable AI methods for toxicophore detection and toxicity prediction
inferred← citeshttps://doi.org/10.1063/5.0125206openalex-snapshot
Reinforcement learning: A novel approach towards drug discovery
inferred← citeshttps://doi.org/10.1080/10408444.2018.1528207openalex-snapshot
Computational approaches for skin sensitization prediction
inferred← citeshttps://doi.org/10.1080/1062936x.2023.2232992openalex-snapshot
Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus
inferred← citeshttps://doi.org/10.1080/1062936x.2025.2578237openalex-snapshot
Interpretable QSAR modelling for immunotoxicity prediction using enhanced fingerprint and SHAP-based feature selection
inferred← citeshttps://doi.org/10.1089/nat.2017.0691openalex-snapshot
Impurities in Oligonucleotide Drug Substances and Drug Products
inferred← citeshttps://doi.org/10.1093/bib/bbaa194openalex-snapshot
Scopy: an integrated negative design python library for desirable HTS/VS database design
inferred← citeshttps://doi.org/10.1093/bib/bbac577openalex-snapshot
Identification of vital chemical information via visualization of graph neural networks
inferred← citeshttps://doi.org/10.1093/bioinformatics/btu688openalex-snapshot
IntSide: a web server for the chemical and biological examination of drug side effects
inferred← citeshttps://doi.org/10.1093/mutage/geac010openalex-snapshot
Optimizing machine-learning models for mutagenicity prediction through better feature selection
inferred← citeshttps://doi.org/10.1093/nar/gkae424openalex-snapshot
ChemFH: an integrated tool for screening frequent false positives in chemical biology and drug discovery
inferred← citeshttps://doi.org/10.1093/toxsci/kfab139openalex-snapshot
Screening of 6000 Compounds for Uncoupling Activity: A Comparison Between a Mechanistic Biophysical Model and the Structural Alert Profiler Mitotox
inferred← citeshttps://doi.org/10.1093/toxsci/kfac078openalex-snapshot
PreS/MD: Predictor of Sensitization Hazard for Chemical Substances Released From Medical Devices
inferred← citeshttps://doi.org/10.1093/toxsci/kfy146openalex-snapshot
Identification of Nontoxic Substructures: A New Strategy to Avoid Potential Toxicity Risk
inferred← citeshttps://doi.org/10.1101/2020.05.28.120782openalex-snapshot
Database for drug metabolism and comparisons, NICEdrug.ch, aids discovery and design
inferred← citeshttps://doi.org/10.1109/cibcb56990.2023.10264879openalex-snapshot
Enhancing Model Learning and Interpretation using Multiple Molecular Graph Representations for Compound Property and Activity Prediction
inferred← citeshttps://doi.org/10.1109/icscsa64454.2024.00051openalex-snapshot
AI Models for Predicting Drug Efficacy and Toxicity to Accelerate Personalized Medicine and Drug Discovery
inferred← citeshttps://doi.org/10.1109/jbhi.2021.3126339openalex-snapshot
Trustworthy Deep Neural Network for Inferring Anticancer Synergistic Combinations
inferred← citeshttps://doi.org/10.1111/cbdd.13188openalex-snapshot
Rational design of isonicotinic acid hydrazide derivatives with antitubercular activity: Machine learning, molecular docking, synthesis and biological testing
inferred← citeshttps://doi.org/10.1111/jcmm.17889openalex-snapshot
DCAMCP : A deep learning model based on capsule network and attention mechanism for molecular carcinogenicity prediction
inferred← citeshttps://doi.org/10.1145/3711896.3737009openalex-snapshot
Incorporating Retrieval-based Causal Learning with Information Bottlenecks for Interpretable Molecular Graph Learning
inferred← citeshttps://doi.org/10.11606/d.9.2015.tde-11092015-160545openalex-snapshot
Síntese e avaliação biológica de sulfonil-hidrazonas análogos do nitrofural como candidatos a antichagásicos
inferred← citeshttps://doi.org/10.11606/t.60.2017.tde-23032022-160443openalex-snapshot
Avaliação da sensibilização cutânea de filtros solares por métodos in vitro
inferred← citeshttps://doi.org/10.1177/1087057113516861openalex-snapshot
Identification of Small-Molecule Frequent Hitters from AlphaScreen High-Throughput Screens
inferred← citeshttps://doi.org/10.1177/1087057116639992openalex-snapshot
Identification of Small-Molecule Frequent Hitters of Glutathione S-Transferase–Glutathione Interaction
inferred← citeshttps://doi.org/10.1177/17475198241263837openalex-snapshot
In silico molecular docking, DFT, and toxicity studies of potential inhibitors derived from Millettia dielsiana against human inducible nitric oxide synthase
inferred← citeshttps://doi.org/10.1186/s12859-018-2153-yopenalex-snapshot
SPIDR: small-molecule peptide-influenced drug repurposing
showing the first 200 of 263 · page through all 263
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