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Comparing the Performance of FLUFF-BALL to SEAL-CoMFA with a Large Diverse Estrogen Data Set: From Relevant Superpositions to Solid Predictions

https://doi.org/10.1021/ci050021i
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Flexible matching of test ligands to a 3D pharmacophore using a molecular superposition force field: Comparison of predicted and experimental conformations of inhibitors of three enzymes
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3-D QSAR analysis of steroid/protein interactions: The use of difference maps
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Encyclopedia of Computational Chemistry
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An alternative method for the alignment of molecular structures: Maximizing electrostatic and steric overlap
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Electronic eigenvalue (EEVA): a new QSAR/QSPR descriptor for electronic substituent effects based on molecular orbital energies. A QSAR approach to the Ah receptor binding affinity of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)
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New molecular surface-based 3D-QSAR method using Kohonen neural network and 3-way PLS
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The EVA spectral descriptor
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Computational methods for the prediction of ‘drug-likeness’
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Evaluation of a Novel Electronic Eigenvalue (EEVA) Molecular Descriptor for QSAR/QSPR Studies: Validation Using a Benchmark Steroid Data Set
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SURFCOMP: A Novel Graph-Based Approach to Molecular Surface Comparison
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A Comparative QSAR Study Using CoMFA, HQSAR, and FRED/SKEYS Paradigms for Estrogen Receptor Binding Affinities of Structurally Diverse Compounds
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/ci990038zopenalex-snapshot
Comparative Spectra Analysis (CoSA): Spectra as Three-Dimensional Molecular Descriptors for the Prediction of Biological Activities
inferredcites →https://doi.org/10.1021/ci990272popenalex-snapshot
Partial Molecular Alignment via Local Structure Analysis
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Prediction of Physicochemical Parameters by Atomic Contributions
inferredcites →https://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
inferredcites →https://doi.org/10.1021/es049665hopenalex-snapshot
Consensus kNN QSAR: A Versatile Method for Predicting the Estrogenic Activity of Organic Compounds In Silico. A Comparative Study with Five Estrogen Receptors and a Large, Diverse Set of Ligands
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/ja9718937openalex-snapshot
Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism
inferredcites →https://doi.org/10.1021/jm000941mopenalex-snapshot
GRid-INdependent Descriptors (GRIND): A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors
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A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
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Comparative computer graphics and solution studies of the DNA interaction of substituted anthraquinones based on doxorubicin and mitoxantrone
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5D-QSAR: The Key for Simulating Induced Fit?
inferredcites →https://doi.org/10.1021/jm0210616openalex-snapshot
Field Interaction and Geometrical Overlap: A New Simplex and Experimental Design Based Computational Procedure for Superposing Small Ligand Molecules
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Comparative Molecular Active Site Analysis (CoMASA). 1. An Approach to Rapid Evaluation of 3D QSAR
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Incorporating Molecular Shape into the Alignment-free GRid-INdependent Descriptors
inferredcites →https://doi.org/10.1021/jm950589qopenalex-snapshot
Comparative Molecular Moment Analysis (CoMMA): 3D-QSAR without Molecular Superposition
inferredcites →https://doi.org/10.1021/jm981037lopenalex-snapshot
F lex S: A Method for Fast Flexible Ligand Superposition
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Ligand-Based Identification of Environmental Estrogens
inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
QXP: Powerful, rapid computer algorithms for structure-based drug design
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Alignment of flexible molecules at their receptor site using 3D descriptors and Hi-PCA
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Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application
inferredcites →https://doi.org/10.1023/a:1008079512289openalex-snapshot
MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids
inferredcites →https://doi.org/10.1023/a:1008115913787openalex-snapshot
Receptor-based 3D QSAR analysis of estrogen receptor ligands – merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods
inferredcites →https://doi.org/10.1023/a:1008194019144openalex-snapshot
Computational methods for the structural alignment of molecules
inferredcites →https://doi.org/10.1023/a:1008712519162openalex-snapshot
Multiple molecular superpositioning as an effective tool for virtual database screening
inferredcites →https://doi.org/10.1023/a:1008789224614openalex-snapshot
Similarity versus docking in 3D virtual screening
inferredcites →https://doi.org/10.1023/a:1020155510718openalex-snapshot
A review of protein-small molecule docking methods
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/10.1080/1062936032000169642openalex-snapshot
Performance of (consensus) kNN QSAR for predicting estrogenic activity in a large diverse set of organic compounds
inferredcites →https://doi.org/10.1080/10629369908039164openalex-snapshot
EEVA (Electronic Eigenvalue): A New QSAR/QSPR Descriptor for Electronic Substituent Effects Based on Molecular Orbital Energies
inferredcites →https://doi.org/10.1210/endo.138.9.5487openalex-snapshot
QSAR Models for Binding of Estrogenic Compounds to Estrogen Receptor α and β Subtypes
inferredcites →https://doi.org/10.1289/ehp.971051116openalex-snapshot
Quantitative Structure-Activity Relationships (QSARs) for Estrogen Binding to the Estrogen Receptor: Predictions across Species
inferredcites →https://doi.org/10.2174/1573409052952314openalex-snapshot
Recent Advances in Docking and Scoring

What points at this work

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

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SOMFA on Large Diverse Xenoestrogen Dataset: The Effect of Superposition Algorithms and External Regression Tools
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Conformal Prediction Classification of a Large Data Set of Environmental Chemicals from ToxCast and Tox21 Estrogen Receptor Assays
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