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Tautomer Identification and Tautomer Structure Generation Based on the InChI Code
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Predicting Fate-Related Physicochemical Properties
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Theoretical investigation of tautomerism in N-hydroxy amidines
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The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service.
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SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
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Advanced Exact Structure Searching in Large Databases of Chemical Compounds
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Model Selection Based on Structural Similarity−Method Description and Application to Water Solubility Prediction
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The Impact of Tautomer Forms on Pharmacophore-Based Virtual Screening
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Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. TauTGen: A Tautomer Generator Program
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Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases
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Chemical Domain of QSAR Models from Atom-Centered Fragments
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The Effect of Ligand-Based Tautomer and Protomer Prediction on Structure-Based Virtual Screening
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Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design
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Prediction of the Sorption of Organic Compounds into Soil Organic Matter from Molecular Structure
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Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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Theoretical Studies of the Tautomers of Pyridinethiones
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Molecular Structures, Tautomerism, and Carbon Nucleophilicity of Free-Base Inverted Porphyrins and Carbaporphyrins: A Density Functional Theoretical Study
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Tautomerism in Computer‐Aided Drug Design
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KEGG: Kyoto Encyclopedia of Genes and Genomes
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KEGG: Kyoto Encyclopedia of Genes and Genomes
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/jcc.23397openalex-snapshot
Batch tautomer generation with MolTPC
inferred← citeshttps://doi.org/10.1002/minf.201200133openalex-snapshot
Ambit‐Tautomer: An Open Source Tool for Tautomer Generation
inferred← citeshttps://doi.org/10.1002/minf.201400128openalex-snapshot
A Branch‐and‐Bound Approach for Tautomer Enumeration
inferred← citeshttps://doi.org/10.1002/minf.201501017openalex-snapshot
Mind the Gap! A Journey towards Computational Toxicology
inferred← citeshttps://doi.org/10.1002/nadc.201077769openalex-snapshot
Tautomererzeugung basierend auf Inchi‐String
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Application of SMILES to Cheminformatics and Generation of Optimum SMILES Descriptors Using CORAL Software
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Density Functional Theory Calculations of Enzyme–Inhibitor Interactions in Medicinal Chemistry and Drug Design
inferred← citeshttps://doi.org/10.1007/s00044-013-0776-0openalex-snapshot
Does tautomerism influence the outcome of QSAR modeling?
inferred← citeshttps://doi.org/10.1007/s00044-014-1043-8openalex-snapshot
Tautomerism and multiple modelling enhance the efficacy of QSAR: antimalarial activity of phosphoramidate and phosphorothioamidate analogues of amiprophos methyl
inferred← citeshttps://doi.org/10.1007/s10822-015-9854-3openalex-snapshot
Many InChIs and quite some feat
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2013.03.099openalex-snapshot
Perspectives for integrating human and environmental risk assessment and synergies with socio-economic analysis
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Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples
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Generation of Tautomers Using Micro-pKa’s
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Beyond Terrestrial Biology: Charting the Chemical Universe of α-Amino Acid Structures
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The Valence State Combination Model: A Generic Framework for Handling Tautomers and Protonation States
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Exploring the octanol–water partition coefficient dataset using deep learning techniques and data augmentation
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Assessing toxicological data quality: basic principles, existing schemes and current limitations
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Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI
inferred← citeshttps://doi.org/10.1186/1758-2946-5-14openalex-snapshot
Applications of the InChI in cheminformatics with the CDK and Bioclipse
inferred← citeshttps://doi.org/10.1186/s13321-019-0367-2openalex-snapshot
Interoperable chemical structure search service
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Cheminformatics for genome-scale metabolic reconstructions
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Current Advancements: Application of Artificial Intelligence in Drug Discovery and Development
inferred← citeshttps://doi.org/10.2477/jccjie.2021-0050openalex-snapshot
A Tautomerization Software Based on Lewis Structures and Reaction Mechanisms
inferred← citeshttps://doi.org/10.25772/rbx5-hp72openalex-snapshot
The Development and Applications of the HINT Scoring Function: Exploring Colchicine-Site Anticancer Agents and Tautomerism
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Uji Resistensi Antibiotik dan Deteksi Gen Plasmid IncHI1 Salmonella typhi Isolat Jayapura
inferred← citeshttps://doi.org/10.3389/fenvs.2015.00080openalex-snapshot
DeepTox: Toxicity Prediction using Deep Learning
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