On the public citation graph

The Signature Molecular Descriptor. 4. Canonizing Molecules Using Extended Valence Sequences

0 signed · 98 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1007/978-1-4684-2001-2openalex-snapshot
Complexity of Computer Computations
inferredcites →https://doi.org/10.1016/0009-2614(82)80009-2openalex-snapshot
Highly discriminating distance-based topological index
inferredcites →https://doi.org/10.1016/0022-0000(82)90009-5openalex-snapshot
Isomorphism of graphs of bounded valence can be tested in polynomial time
inferredcites →https://doi.org/10.1016/j.jmgm.2003.10.002openalex-snapshot
The signature molecular descriptor
inferredcites →https://doi.org/10.1021/cen-v080n029.p035openalex-snapshot
CAN WE EXPLOIT HYDROGENASES?
inferredcites →https://doi.org/10.1021/cen-v080n048.p033openalex-snapshot
UNIQUE LABELS FOR COMPOUNDS
inferredcites →https://doi.org/10.1021/ci010121yopenalex-snapshot
Exploring the Limits of Graph Invariant- and Spectrum-Based Discrimination of (Sub)structures
inferredcites →https://doi.org/10.1021/ci020343bopenalex-snapshot
Encoding of Polycyclic Si-Containing Molecules for Determining Species Uniqueness in Automated Mechanism Generation
inferredcites →https://doi.org/10.1021/ci020346oopenalex-snapshot
The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences
inferredcites →https://doi.org/10.1021/ci9702914openalex-snapshot
Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs
inferredcites →https://doi.org/10.1038/35036627openalex-snapshot
The large-scale organization of metabolic networks
inferredcites →https://doi.org/10.1038/35036635openalex-snapshot
Erratum: Determining multiple length scales in rocks
inferredcites →https://doi.org/10.1126/science.1065103openalex-snapshot
Specificity and Stability in Topology of Protein Networks
inferredcites →https://doi.org/10.1126/science.1068539openalex-snapshot
Partitioning of Lipid-Modified Monomeric GFPs into Membrane Microdomains of Live Cells
inferredcites →https://doi.org/10.1201/9781420049954openalex-snapshot
CRC Handbook of Combinatorial Designs
inferredcites →https://doi.org/10.1515/9781400841356.211openalex-snapshot
The large-scale organization of metabolic networks

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/9781118131411.ch6openalex-snapshot
Graphs: Flexible Representations of Molecular Structures and Biological Networks
inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot
Bibliography
inferred← citeshttps://doi.org/10.1002/aic.16678openalex-snapshot
An architecture of deep learning in QSPR modeling for the prediction of critical properties using molecular signatures
inferred← citeshttps://doi.org/10.1002/aisy.201900045openalex-snapshot
Toward Interpretable Machine Learning Models for Materials Discovery
inferred← citeshttps://doi.org/10.1002/bit.24356openalex-snapshot
Compound toxicity screening and structure–activity relationship modeling in Escherichia coli
inferred← citeshttps://doi.org/10.1002/jcc.21574openalex-snapshot
Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching
inferred← citeshttps://doi.org/10.1002/kin.20749openalex-snapshot
RCARM: Reaction classification using automated reaction mapping
inferred← citeshttps://doi.org/10.1002/kin.20902openalex-snapshot
Automatic Mechanism and Kinetic Model Generation for Gas‐ and Solution‐Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges
inferred← citeshttps://doi.org/10.1002/minf.201100142openalex-snapshot
Benchmarking Variable Selection in QSAR
inferred← citeshttps://doi.org/10.1002/qua.22048openalex-snapshot
Inverse problems in quantum chemistry
inferred← citeshttps://doi.org/10.1002/smll.200900179openalex-snapshot
Toward the Development of “Nano‐QSARs”: Advances and Challenges
inferred← citeshttps://doi.org/10.1002/wcms.1140openalex-snapshot
Automatic reaction mapping and reaction center detection
inferred← citeshttps://doi.org/10.1002/wcms.52openalex-snapshot
Understanding drug‐likeness
inferred← citeshttps://doi.org/10.1007/10_2007_084openalex-snapshot
Using Product Kernels to Predict Protein Interactions
inferred← citeshttps://doi.org/10.1007/978-1-4020-6845-4_14openalex-snapshot
New Approach to QSPR Modeling of Fullerene C60 Solubility in Organic Solvents: An Application of SMILES-Based Optimal Descriptors
inferred← citeshttps://doi.org/10.1007/978-1-4020-9783-6_14openalex-snapshot
Nanomaterials – the Next Great Challenge for Qsar Modelers
inferred← citeshttps://doi.org/10.1007/978-3-319-56850-8_1openalex-snapshot
Towards the Revival of Interpretable QSAR Models
inferred← citeshttps://doi.org/10.1007/978-3-642-20662-7_14openalex-snapshot
Improved Automated Reaction Mapping
inferred← citeshttps://doi.org/10.1007/978-3-642-33412-2_17openalex-snapshot
Application of Conformal Prediction in QSAR
inferred← citeshttps://doi.org/10.1007/978-3-662-44722-2_25openalex-snapshot
Aggregated Conformal Prediction
inferred← citeshttps://doi.org/10.1007/978-90-481-2687-3_9openalex-snapshot
Quantitative Structure–Activity Relationships (QSARs) in the European REACH System: Could These Approaches be Applied to Nanomaterials?
inferred← citeshttps://doi.org/10.1007/s00253-019-10164-yopenalex-snapshot
Identification of major malate export systems in an engineered malate-producing Escherichia coli aided by substrate similarity search
inferred← citeshttps://doi.org/10.1007/s10472-013-9378-2openalex-snapshot
The application of conformal prediction to the drug discovery process
inferred← citeshttps://doi.org/10.1007/s10479-008-0347-9openalex-snapshot
Disparate data fusion for protein phosphorylation prediction
inferred← citeshttps://doi.org/10.1007/s10822-005-9007-1openalex-snapshot
Reverse engineering chemical structures from molecular descriptors: how many solutions?
inferred← citeshttps://doi.org/10.1007/s10822-005-9008-0openalex-snapshot
Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures
inferred← citeshttps://doi.org/10.1007/s10822-005-9010-6openalex-snapshot
Can topological indices transmit information on properties but not on structures?
inferred← citeshttps://doi.org/10.1016/b978-0-12-821092-5.00012-7openalex-snapshot
Deep learning in QSPR modeling for the prediction of critical properties
inferred← citeshttps://doi.org/10.1016/b978-0-12-821092-5.00015-2openalex-snapshot
Predictive deep learning models for environmental properties
inferred← citeshttps://doi.org/10.1016/b978-0-444-63683-6.00011-3openalex-snapshot
The Signature Molecular Descriptor in Molecular Design
inferred← citeshttps://doi.org/10.1016/j.biotechadv.2012.12.008openalex-snapshot
Production of bulk chemicals via novel metabolic pathways in microorganisms
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2017.05.007openalex-snapshot
Improving virtual screening predictive accuracy of Human kallikrein 5 inhibitors using machine learning models
inferred← citeshttps://doi.org/10.1016/j.dyepig.2014.10.026openalex-snapshot
A quantitative structure-property relationship study of the photovoltaic performance of phenothiazine dyes
inferred← citeshttps://doi.org/10.1016/j.jbi.2019.103159openalex-snapshot
A comprehensive review of feature based methods for drug target interaction prediction
inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.08.004openalex-snapshot
Data mining PubChem using a support vector machine with the Signature molecular descriptor: Classification of factor XIa inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.01.008openalex-snapshot
Binary classification of imbalanced datasets using conformal prediction
inferred← citeshttps://doi.org/10.1016/j.ymeth.2016.04.016openalex-snapshot
Ring Catalog: A resource for designing self-assembling RNA nanostructures
inferred← citeshttps://doi.org/10.1016/j.yrtph.2014.12.021openalex-snapshot
Introducing conformal prediction in predictive modeling for regulatory purposes. A transparent and flexible alternative to applicability domain determination
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.6b00037openalex-snapshot
Conformal Prediction Classification of a Large Data Set of Environmental Chemicals from ToxCast and Tox21 Estrogen Receptor Assays
inferred← citeshttps://doi.org/10.1021/acs.iecr.2c01121openalex-snapshot
Dual Self-Adaptive Intelligent Optimization of Feature and Hyperparameter Determination in Constructing a DNN Based QSPR Property Prediction Model
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00220openalex-snapshot
Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00543openalex-snapshot
Get Your Atoms in Order—An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05994openalex-snapshot
Revisiting Formic Acid Decomposition by a Graph-Theoretical Approach
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.7b00007openalex-snapshot
Predicting the Rate of Skin Penetration Using an Aggregated Conformal Prediction Framework
inferred← citeshttps://doi.org/10.1021/ci100061dopenalex-snapshot
An Open-Source Java Platform for Automated Reaction Mapping
inferred← citeshttps://doi.org/10.1021/ci200242copenalex-snapshot
Integrated Decision Support for Assessing Chemical Liabilities
inferred← citeshttps://doi.org/10.1021/ci300584ropenalex-snapshot
Stereo Signature Molecular Descriptor
inferred← citeshttps://doi.org/10.1021/ci4005173openalex-snapshot
“Social” Network of Isomers Based on Bond Count Distance: Algorithms
inferred← citeshttps://doi.org/10.1021/ci5001168openalex-snapshot
Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination
inferred← citeshttps://doi.org/10.1021/ci500344vopenalex-snapshot
Benchmarking Study of Parameter Variation When Using Signature Fingerprints Together with Support Vector Machines
inferred← citeshttps://doi.org/10.1021/ci500361uopenalex-snapshot
Ligand-Based Target Prediction with Signature Fingerprints
inferred← citeshttps://doi.org/10.1039/c6cp06380bopenalex-snapshot
A stochastic method for asphaltene structure formulation from experimental data: avoidance of implausible structures
inferred← citeshttps://doi.org/10.1074/jbc.m111.274050openalex-snapshot
Origins of Specificity and Promiscuity in Metabolic Networks
inferred← citeshttps://doi.org/10.1080/1062936x.2016.1172665openalex-snapshot
Conformal prediction to define applicability domain – A case study on predicting ER and AR binding
inferred← citeshttps://doi.org/10.1093/bioinformatics/btm580openalex-snapshot
Genome scale enzyme–metabolite and drug–target interaction predictions using the signature molecular descriptor
inferred← citeshttps://doi.org/10.1093/bioinformatics/btq317openalex-snapshot
Molecular signatures-based prediction of enzyme promiscuity
inferred← citeshttps://doi.org/10.1093/mutage/gey038openalex-snapshot
Predicting Ames Mutagenicity Using Conformal Prediction in the Ames/QSAR International Challenge Project
inferred← citeshttps://doi.org/10.1109/bibm.2012.6392630openalex-snapshot
Drug-induced QT prolongation prediction using co-regularized multi-view learning
inferred← citeshttps://doi.org/10.1109/hpcc.and.euc.2013.154openalex-snapshot
An Efficient Graph Isomorphism Algorithm Based on Canonical Labeling and Its Parallel Implementation on GPU
inferred← citeshttps://doi.org/10.1109/tnb.2013.2263511openalex-snapshot
Predicting Drug-Induced QT Prolongation Effects Using Multi-View Learning
inferred← citeshttps://doi.org/10.1142/s0129054115500161openalex-snapshot
Random Models and Analyses for Chemical Graphs
inferred← citeshttps://doi.org/10.1145/1412228.1498697openalex-snapshot
Automated reaction mapping
inferred← citeshttps://doi.org/10.1145/2382936.2382944openalex-snapshot
Multi-target protein-chemical interaction prediction using task-regularized and boosted multi-task learning
inferred← citeshttps://doi.org/10.1145/2532569openalex-snapshot
Faster reaction mapping through improved naming techniques
inferred← citeshttps://doi.org/10.1186/1752-0509-5-122openalex-snapshot
A retrosynthetic biology approach to metabolic pathway design for therapeutic production
inferred← citeshttps://doi.org/10.1186/1758-2946-1-4openalex-snapshot
A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem
inferred← citeshttps://doi.org/10.1186/1758-2946-3-54openalex-snapshot
New developments on the cheminformatics open workflow environment CDK-Taverna
inferred← citeshttps://doi.org/10.1186/1758-2946-4-21openalex-snapshot
OMG: Open Molecule Generator
inferred← citeshttps://doi.org/10.1186/s13321-017-0220-4openalex-snapshot
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
inferred← citeshttps://doi.org/10.1186/s13321-020-00453-4openalex-snapshot
Atomic ring invariant and Modified CANON extended connectivity algorithm for symmetry perception in molecular graphs and rigorous canonicalization of SMILES
inferred← citeshttps://doi.org/10.1186/s13321-021-00511-5openalex-snapshot
Assessing the calibration in toxicological in vitro models with conformal prediction
inferred← citeshttps://doi.org/10.1186/s13321-022-00674-9openalex-snapshot
MORTAR: a rich client application for in silico molecule fragmentation
inferred← citeshttps://doi.org/10.1186/s13321-022-00677-6openalex-snapshot
Development of an open-source software for isomer enumeration
inferred← citeshttps://doi.org/10.1201/b19163-48openalex-snapshot
- Random Models and Analyses for Chemical Graphs
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1008504openalex-snapshot
Chemical graph generators
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3233624/v1openalex-snapshot
“Topological Stress” concept for quantizing chemical graph similarity scores
inferred← citeshttps://doi.org/10.2316/journal.210.2010.1.210-1010openalex-snapshot
COMPARISON OF CHEMICAL DESCRIPTORS FOR PROTEIN–CHEMICAL INTERACTION PREDICTION
inferred← citeshttps://doi.org/10.3166/ria.27.121-144openalex-snapshot
Noyau de Treelets appliqué aux graphes étiquetés et aux graphes de cycles
inferred← citeshttps://doi.org/10.3866/pku.whxb201512151openalex-snapshot
Progress in Combustion Kinetics
inferred← citeshttps://doi.org/10.4155/fmc.11.23openalex-snapshot
Trade-Off Between Accuracy and Interpretability for PredictiveIn SilicoModeling
inferred← citeshttps://doi.org/10.6084/m9.figshare.14516380openalex-snapshot
Additional file 1 of Assessing the calibration in toxicological in vitro models with conformal prediction
inferred← citeshttps://doi.org/10.6084/m9.figshare.22610050openalex-snapshot
Additional file 1 of Development of an open-source software for isomer enumeration
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.