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Graph Theoretical Similarity Approach To Compare Molecular Electrostatic Potentials

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What this work says

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

inferredcites →https://doi.org/10.1002/0471720895.ch2openalex-snapshot

Molecular Quantum Similarity: Theory and Applications

inferredcites →https://doi.org/10.1002/1096-987x(20010130)22:2<255::aid-jcc12>3.0.co;2-2openalex-snapshot

TGSA: A molecular superposition program based on topo-geometrical considerations

inferredcites →https://doi.org/10.1002/9780470125793.ch7openalex-snapshot

Molecular Electrostatic Potentials and Chemical Reactivity

inferredcites →https://doi.org/10.1002/qsar.200330831openalex-snapshot

Approaches to Measure Chemical Similarity – a Review

inferredcites →https://doi.org/10.1007/978-1-4757-3273-3openalex-snapshot

Fundamentals of Molecular Similarity

inferredcites →https://doi.org/10.1007/s00214-002-0363-9openalex-snapshot

The fundamental nature and role of the electrostatic potential in atoms and molecules

inferredcites →https://doi.org/10.1007/s00894-005-0264-7openalex-snapshot

Evaluating molecular similarity using reduced representations of the electron density

inferredcites →https://doi.org/10.1007/s10822-006-9052-4openalex-snapshot

BRUTUS: Optimization of a grid-based similarity function for rigid-body molecular superposition. II. Description and characterization

inferredcites →https://doi.org/10.1016/j.bbrc.2004.08.225openalex-snapshot

Quantum chemical analysis explains hemagglutinin peptide–MHC Class II molecule HLA-DRβ1*0101 interactions

inferredcites →https://doi.org/10.1016/j.bbrc.2005.03.102openalex-snapshot

Allele effects in MHC–peptide interactions: A theoretical analysis of HLA-DRβ1*0101-HA and HLA-DRβ1*0401-HA complexes

inferredcites →https://doi.org/10.1016/j.cviu.2004.03.006openalex-snapshot

A skeletal measure of 2D shape similarity

inferredcites →https://doi.org/10.1016/j.ins.2006.02.013openalex-snapshot

Automatic learning of cost functions for graph edit distance

inferredcites →https://doi.org/10.1016/j.jmb.2005.05.051openalex-snapshot

Electrostatic Potential of Aminoacyl-tRNA Synthetase Navigates tRNA on its Pathway to the Binding Site

inferredcites →https://doi.org/10.1016/j.tcs.2004.12.030openalex-snapshot

A survey on tree edit distance and related problems

inferredcites →https://doi.org/10.1016/s0167-8655(97)00179-7openalex-snapshot

A graph distance metric based on the maximal common subgraph

inferredcites →https://doi.org/10.1016/s0303-2647(97)01684-5openalex-snapshot

A general method for tree-comparison based on subtree similarity and its use in a taxonomic database

inferredcites →https://doi.org/10.1016/s1093-3263(01)00098-5openalex-snapshot

The connectivity index 25 years after

inferredcites →https://doi.org/10.1016/s1093-3263(01)00110-3openalex-snapshot

Automatic generation of alignments for 3D QSAR analyses

inferredcites →https://doi.org/10.1021/ci000071hopenalex-snapshot

A Criteria To Classify Biological Activity of Benzimidazoles from a Model of Structural Similarity

inferredcites →https://doi.org/10.1021/ci00010a002openalex-snapshot

Definition and role of similarity concepts in the chemical and physical sciences

inferredcites →https://doi.org/10.1021/ci025597bopenalex-snapshot

Quantum-Mechanical QSAR/QSPR Descriptors from Momentum-Space Wave Functions

inferredcites →https://doi.org/10.1021/ci600387ropenalex-snapshot

Graph-Based Molecular Alignment (GMA)

inferredcites →https://doi.org/10.1021/ci960002wopenalex-snapshot

Similarity Searching in Files of Three-Dimensional Chemical Structures: Flexible Field-Based Searching of Molecular Electrostatic Potentials

inferredcites →https://doi.org/10.1021/ci980213wopenalex-snapshot

Quadratic Shape Descriptors. 1. Rapid Superposition of Dissimilar Molecules Using Geometrically Invariant Surface Descriptors

inferredcites →https://doi.org/10.1021/ci980410vopenalex-snapshot

Three-Dimensional Quantitative Structure−Activity Relationships from Tuned Molecular Quantum Similarity Measures: Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family

inferredcites →https://doi.org/10.1021/j100199a023openalex-snapshot

Investigation of relationships between solute molecule surface electrostatic potentials and solubilities in supercritical fluids

inferredcites →https://doi.org/10.1021/j100199a024openalex-snapshot

Spin-coupled description of cyclobutadiene and 2,4-dimethylenecyclobutane-1,3-diyl: antipairs

inferredcites →https://doi.org/10.1021/ja00134a023openalex-snapshot

Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

inferredcites →https://doi.org/10.1021/ja00326a037openalex-snapshot

Trigonal-bipyramidal methyl group bridging two zirconocene-ketene centers

inferredcites →https://doi.org/10.1021/ja01004a002openalex-snapshot

Chemical reactivity and the concept of charge- and frontier-controlled reactions

inferredcites →https://doi.org/10.1021/ja01004a003openalex-snapshot

Proton magnetic resonance studies of water as hydrogen donor to tributyl phosphate

inferredcites →https://doi.org/10.1021/jm00004a009openalex-snapshot

Molecular Similarity Matrixes and Quantitative Structure-Activity Relationships: A Case Study with Methodological Implications

inferredcites →https://doi.org/10.1021/jm00050a010openalex-snapshot

Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological Activity

inferredcites →https://doi.org/10.1021/jm000941mopenalex-snapshot

GRid-INdependent Descriptors (GRIND): A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors

inferredcites →https://doi.org/10.1021/jp037674ropenalex-snapshot

Is the Fukui Function a Right Descriptor of Hard−Hard Interactions?

inferredcites →https://doi.org/10.1023/a:1008098215954openalex-snapshot

A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors

inferredcites →https://doi.org/10.1023/a:1008167930625openalex-snapshot

A novel method of aligning molecules by local surface shape similarity

inferredcites →https://doi.org/10.1023/a:1008194019144openalex-snapshot

Computational methods for the structural alignment of molecules

inferredcites →https://doi.org/10.1023/a:1024503712135openalex-snapshot

Fast 3D molecular superposition and similarity search in databases of flexible molecules

inferredcites →https://doi.org/10.1063/1.459703openalex-snapshot

Maximal and minimal characteristics of molecular electrostatic potentials

inferredcites →https://doi.org/10.1110/ps.0301203openalex-snapshot

The long‐range electrostatic interactions control tRNA–aminoacyl‐tRNA synthetase complex formation

inferredcites →https://doi.org/10.1126/science.7761829openalex-snapshot

Classical Electrostatics in Biology and Chemistry

inferredcites →https://doi.org/10.1137/0218082openalex-snapshot

Simple Fast Algorithms for the Editing Distance between Trees and Related Problems

inferredcites →https://doi.org/10.1142/s0218001404003228openalex-snapshot

THIRTY YEARS OF GRAPH MATCHING IN PATTERN RECOGNITION

inferredcites →https://doi.org/10.1590/s0103-50532002000600010openalex-snapshot

Comparison of biomolecules on the basis of Molecular Interaction Potentials

inferredcites →https://doi.org/10.5860/choice.32-0310openalex-snapshot

Shape in chemistry: an introduction to molecular shape and topology

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot

Bibliography

inferred← citeshttps://doi.org/10.1002/chin.200818214openalex-snapshot

ChemInform Abstract: Graph Theoretical Similarity Approach to Compare Molecular Electrostatic Potentials.

inferred← citeshttps://doi.org/10.1002/jcc.23690openalex-snapshot

Shape‐based virtual screening with volumetric aligned molecular shapes

inferred← citeshttps://doi.org/10.1007/978-3-030-62226-8_16openalex-snapshot

Key Aspects for Achieving Hits by Virtual Screening Studies

inferred← citeshttps://doi.org/10.1007/978-3-030-81885-2_4openalex-snapshot

Tree Isomorphism

inferred← citeshttps://doi.org/10.1007/s00044-009-9212-xopenalex-snapshot

Synthesis, X-ray structure and antiproliferative activity of 3-benzylthio-4-propargylselenoquinoline

inferred← citeshttps://doi.org/10.1007/s00778-017-0487-0openalex-snapshot

Efficient structure similarity searches: a partition-based approach

inferred← citeshttps://doi.org/10.1007/s00894-011-1173-6openalex-snapshot

A novel, customizable and optimizable parameter method using spherical harmonics for molecular shape similarity comparisons

inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12659-9openalex-snapshot

Molecular Fields to Assess Recognition Forces and Property Spaces☆

inferred← citeshttps://doi.org/10.1016/j.bmcl.2010.07.107openalex-snapshot

Molecular alignment using multipole moments

inferred← citeshttps://doi.org/10.1016/j.future.2019.09.042openalex-snapshot

IoT network slicing on virtual layers of homogeneous data for improved algorithm operation in smart buildings

inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.04.011openalex-snapshot

Radial scan of the molecular electrostatic potential of RNA double helices: An application to the enzyme-tRNA recognition

inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.03.017openalex-snapshot

Fragment oriented molecular shapes

inferred← citeshttps://doi.org/10.1016/j.knosys.2018.10.002openalex-snapshot

An efficient algorithm for graph edit distance computation

inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00275openalex-snapshot

HybridDock: A Hybrid Protein–Ligand Docking Protocol Integrating Protein- and Ligand-Based Approaches

inferred← citeshttps://doi.org/10.1021/acs.jctc.2c01039openalex-snapshot

Electronic Descriptors for Supervised Spectroscopic Predictions

inferred← citeshttps://doi.org/10.1021/ci200060sopenalex-snapshot

SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening

inferred← citeshttps://doi.org/10.1021/ci800315dopenalex-snapshot

ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential

inferred← citeshttps://doi.org/10.1021/ci800379qopenalex-snapshot

Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs

inferred← citeshttps://doi.org/10.1021/ci8003896openalex-snapshot

Substructure Mining of GPCR Ligands Reveals Activity-Class Specific Functional Groups in an Unbiased Manner

inferred← citeshttps://doi.org/10.1021/ci9001102openalex-snapshot

Finding Key Members in Compound Libraries by Analyzing Networks of Molecules Assembled by Structural Similarity

inferred← citeshttps://doi.org/10.1021/jp4058719openalex-snapshot

Polyradicals of Polycyclic Aromatic Hydrocarbons as Finite Size Models of Graphene: Highly Open-Shell Nature, Symmetry Breaking, and Enhanced-Edge Electron Density

inferred← citeshttps://doi.org/10.1080/00268976.2013.830786openalex-snapshot

Lowest Π–Π* electronic transitions in linear and two-dimensional polycyclic aromatic hydrocarbons: enhanced electron density edge effect

inferred← citeshttps://doi.org/10.1080/00268976.2014.974700openalex-snapshot

Functionalisation of graphene by edge-halogenation and radical addition using polycyclic aromatic hydrocarbon models: edge electron density-binding energy relationship

inferred← citeshttps://doi.org/10.1109/tkde.2014.2349924openalex-snapshot

Efficient Graph Similarity Search Over Large Graph Databases

inferred← citeshttps://doi.org/10.1109/tkde.2019.2954527openalex-snapshot

MSQ-Index: A Succinct Index for Fast Graph Similarity Search

inferred← citeshttps://doi.org/10.1145/2505515.2505723openalex-snapshot

Graph similarity search with edit distance constraint in large graph databases

inferred← citeshttps://doi.org/10.1145/3503047.3503062openalex-snapshot

Research on the Optimal Methods for Graph Edit Distance

inferred← citeshttps://doi.org/10.1186/s13321-017-0211-5openalex-snapshot

QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations

inferred← citeshttps://doi.org/10.14778/3797919.3797930openalex-snapshot

A Semantics-Aware Approach for Graph Edit Distance Estimation over Knowledge Graphs

inferred← citeshttps://doi.org/10.2174/1568026619666190510093651openalex-snapshot

Higher-Order and Mixed Discrete Derivatives such as a Novel Graph- Theoretical Invariant for Generating New Molecular Descriptors

inferred← citeshttps://doi.org/10.3109/15376516.2013.859194openalex-snapshot

Novel computational study onπ-stacking to understand mechanistic interactions of Tryptanthrin analogues with DNA

inferred← citeshttps://doi.org/10.3389/fphar.2016.00266openalex-snapshot

MetMaxStruct: A Tversky-Similarity-Based Strategy for Analysing the (Sub)Structural Similarities of Drugs and Endogenous Metabolites

inferred← citeshttps://doi.org/10.4155/fmc.11.3openalex-snapshot

Graph-Based Similarity Concepts in Virtual Screening

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