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Molecular Graph Augmentation with Rings and Functional Groups
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/anie.199406201openalex-snapshot
Theoretical Definition of a Functional Group and the Molecular Orbital Paradigm
inferredcites →https://doi.org/10.1007/978-3-540-68856-3openalex-snapshot
Logical and Relational Learning
inferredcites →https://doi.org/10.1007/978-3-540-68856-3_4openalex-snapshot
Representations for Mining and Learning
inferredcites →https://doi.org/10.1007/978-3-540-88411-8_20openalex-snapshot
An Efficiently Computable Graph-Based Metric for the Classification of Small Molecules
inferredcites →https://doi.org/10.1007/s10115-007-0103-5openalex-snapshot
Comparison of descriptor spaces for chemical compound retrieval and classification
inferredcites →https://doi.org/10.1007/s10910-008-9428-xopenalex-snapshot
QSAR and the ultimate molecular descriptor: the shape of electron density clouds
inferredcites →https://doi.org/10.1007/s10994-008-5089-zopenalex-snapshot
gBoost: a mathematical programming approach to graph classification and regression
inferredcites →https://doi.org/10.1016/j.drudis.2006.10.005openalex-snapshot
Similarity-based virtual screening using 2D fingerprints
inferredcites →https://doi.org/10.1016/j.engappai.2008.04.006openalex-snapshot
Reducing the dimensionality of dissimilarity space embedding graph kernels
inferredcites →https://doi.org/10.1016/s0097-8485(96)80004-0openalex-snapshot
Use of receiver operating characteristic (ROC) analysis to evaluate sequence matching
inferredcites →https://doi.org/10.1016/s1359-6446(04)02939-3openalex-snapshot
Novel technologies for virtual screening
inferredcites →https://doi.org/10.1017/cbo9780511801389openalex-snapshot
An Introduction to Support Vector Machines and Other Kernel-based Learning Methods
inferredcites →https://doi.org/10.1021/ci00010a009openalex-snapshot
Automatic identification of molecular similarity using reduced-graph representation of chemical structure
inferredcites →https://doi.org/10.1021/ci025592eopenalex-snapshot
Similarity Searching Using Reduced Graphs
inferredcites →https://doi.org/10.1021/ci0255937openalex-snapshot
Further Development of Reduced Graphs for Identifying Bioactive Compounds
inferredcites →https://doi.org/10.1021/ci050457yopenalex-snapshot
ErG: 2D Pharmacophore Descriptions for Scaffold Hopping
inferredcites →https://doi.org/10.1021/ci700274ropenalex-snapshot
Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity
inferredcites →https://doi.org/10.1021/ci8004379openalex-snapshot
Influence Relevance Voting: An Accurate And Interpretable Virtual High Throughput Screening Method
inferredcites →https://doi.org/10.1021/jm040835aopenalex-snapshot
Derivation and Validation of Toxicophores for Mutagenicity Prediction
inferredcites →https://doi.org/10.1021/mp060034zopenalex-snapshot
Discovering H-Bonding Rules in Crystals with Inductive Logic Programming
inferredcites →https://doi.org/10.1023/a:1008068904628openalex-snapshot
Feature trees: A new molecular similarity measure based on tree matching
inferredcites →https://doi.org/10.1093/bioinformatics/btg099openalex-snapshot
Putting the Predictive Toxicology Challenge into perspective: reflections on the results
inferredcites →https://doi.org/10.1093/bioinformatics/btg130openalex-snapshot
Statistical evaluation of the Predictive Toxicology Challenge 2000–2001
inferredcites →https://doi.org/10.1093/bioinformatics/bti1055openalex-snapshot
Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity
inferredcites →https://doi.org/10.1093/bioinformatics/btm298openalex-snapshot
Classification of small molecules by two- and three-dimensional decomposition kernels
inferredcites →https://doi.org/10.1109/icdm.2005.132openalex-snapshot
Shortest-Path Kernels on Graphs
inferredcites →https://doi.org/10.1109/icdm.2006.39openalex-snapshot
Comparison of Descriptor Spaces for Chemical Compound Retrieval and Classification
inferredcites →https://doi.org/10.1137/0105003openalex-snapshot
Algorithms for the Assignment and Transportation Problems
inferredcites →https://doi.org/10.1145/1014052.1014072openalex-snapshot
Cyclic pattern kernels for predictive graph mining
inferredcites →https://doi.org/10.1145/1102351.1102425openalex-snapshot
Weighted decomposition kernels
inferredcites →https://doi.org/10.1145/1390156openalex-snapshot
Proceedings of the 25th international conference on Machine learning - ICML '08
inferredcites →https://doi.org/10.1145/1459352.1459353openalex-snapshot
Chemoinformatics—an introduction for computer scientists
inferredcites →https://doi.org/10.1145/502512.502533openalex-snapshot
Molecular feature mining in HIV data
inferredcites →https://doi.org/10.1145/959242.959248openalex-snapshot
A survey of kernels for structured data
inferredcites →https://doi.org/10.17877/de290r-14262openalex-snapshot
Making Large-Scale SVM Learning Practical
inferredcites →https://doi.org/10.2307/2528823openalex-snapshot
A General Coefficient of Similarity and Some of Its Properties
inferredcites →https://doi.org/10.5555/299094openalex-snapshot
Advances in kernel methods: support vector learning
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1007/978-1-62703-050-2_8openalex-snapshot
Chemical Structure Representations and Applications in Computational Toxicity
inferred← citeshttps://doi.org/10.1007/978-3-319-99960-9_2openalex-snapshot
Large-Scale Assessment of Deep Relational Machines
inferred← citeshttps://doi.org/10.1007/978-81-322-1780-0_1openalex-snapshot
Open-Source Tools, Techniques, and Data in Chemoinformatics
inferred← citeshttps://doi.org/10.1007/978-981-19-8300-9_1openalex-snapshot
A Chemical Domain Knowledge-Aware Framework for Multi-view Molecular Property Prediction
inferred← citeshttps://doi.org/10.1007/s10822-012-9629-zopenalex-snapshot
Oxygen-containing fragments in natural products
inferred← citeshttps://doi.org/10.1016/j.artint.2014.08.003openalex-snapshot
kLog: A language for logical and relational learning with kernels
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.03.030openalex-snapshot
Chemoinformatics: A view of the field and current trends in method development
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00969openalex-snapshot
Data-Quality-Navigated Machine Learning Strategy with Chemical Intuition to Improve Generalization
inferred← citeshttps://doi.org/10.1038/srep19312openalex-snapshot
Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products
inferred← citeshttps://doi.org/10.1109/icmira.2013.131openalex-snapshot
Ligand-Based Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies for Discovery of Novel Inhibitors against Staphylococcal Infections
inferred← citeshttps://doi.org/10.1371/journal.pone.0226680openalex-snapshot
Improving graphs of cycles approach to structural similarity of molecules
inferred← citeshttps://doi.org/10.48550/arxiv.1807.04528openalex-snapshot
A new graph modelisation for molecule similarity
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