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FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique: Validation Using a Benchmark Steroid Data Set
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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/(sici)1096-987x(19961115)17:14<1653::aid-jcc7>3.0.co;2-kopenalex-snapshot
A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19970430)18:6<826::aid-jcc8>3.0.co;2-uopenalex-snapshot
Toward a global maximization of the molecular similarity function: Superposition of two molecules
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199705)18:7<934::aid-jcc6>3.0.co;2-sopenalex-snapshot
MIMIC: A molecular-field matching program. Exploiting applicability of molecular similarity approaches
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199708)18:11<1344::aid-jcc2>3.0.co;2-lopenalex-snapshot
Alignment of molecules by the Monte Carlo optimization of molecular similarity indices
inferredcites →https://doi.org/10.1002/0471725331openalex-snapshot
A Use's Guide to Principal Components
inferredcites →https://doi.org/10.1002/9783906390406.ch1openalex-snapshot
A General View on Similarity and QSAR Studies
inferredcites →https://doi.org/10.1002/cem.1180080204openalex-snapshot
A PLS kernel algorithm for data sets with many variables and fewer objects. Part 1: Theory and algorithm
inferredcites →https://doi.org/10.1002/jcc.1052openalex-snapshot
Flexible molecular superposition: development of a combined similarity index and application of the constrained optimization technique
inferredcites →https://doi.org/10.1007/bf00134175openalex-snapshot
E-state fields: Applications to 3D QSAR
inferredcites →https://doi.org/10.1016/0045-6535(96)00060-4openalex-snapshot
Modeling and prediction by using whim descriptors in QSAR studies: toxicity of heterogeneous chemicals on Daphnia magna
inferredcites →https://doi.org/10.1016/0166-1280(93)85009-nopenalex-snapshot
Binding of some dioxins and dibenzofurans to the Ah receptor. A QSAR model based on comparative molecular field analysis (CoMFA)
inferredcites →https://doi.org/10.1016/0169-7439(94)00025-eopenalex-snapshot
Weighted holistic invariant molecular descriptors. Part 2. Theory development and applications on modeling physicochemical properties of polyaromatic hydrocarbons
inferredcites →https://doi.org/10.1016/0898-5529(90)90162-2openalex-snapshot
An alternative method for the alignment of molecular structures: Maximizing electrostatic and steric overlap
inferredcites →https://doi.org/10.1016/s0045-6535(99)00525-1openalex-snapshot
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)
inferredcites →https://doi.org/10.1016/s0097-8485(00)00064-4openalex-snapshot
The comparative molecular surface analysis (COMSA): a novel tool for molecular design
inferredcites →https://doi.org/10.1016/s0223-5234(00)00141-0openalex-snapshot
The EVA spectral descriptor
inferredcites →https://doi.org/10.1021/ci00007a003openalex-snapshot
Compare Conformer: a program for the rapid comparison of molecular conformers based on interatomic distances and torsion angles
inferredcites →https://doi.org/10.1021/ci000160uopenalex-snapshot
Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures
inferredcites →https://doi.org/10.1021/ci0103830openalex-snapshot
Evaluation of a Novel Electronic Eigenvalue (EEVA) Molecular Descriptor for QSAR/QSPR Studies: Validation Using a Benchmark Steroid Data Set
inferredcites →https://doi.org/10.1021/ci980114iopenalex-snapshot
Molecular Field Topology Analysis Method in QSAR Studies of Organic 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/ci990162iopenalex-snapshot
The Characterization of Chemical Structures Using Molecular Properties. A Survey
inferredcites →https://doi.org/10.1021/ci990307lopenalex-snapshot
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/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/ja01062a036openalex-snapshot
Deoxyribonucleoside-3′,5′ Cyclic Phosphates. Synthesis and Acid-Catalyzed and Enzymic Hydrolysis
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/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/jm00050a013openalex-snapshot
Quantitative Structure-Activity Relationships/Comparative Molecular Field Analysis (QSAR/CoMFA) for Receptor-Binding Properties of Halogenated Estradiol Derivatives
inferredcites →https://doi.org/10.1021/jm00061a014openalex-snapshot
Molecular shape comparison of angiotensin II receptor antagonists
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/jm00098a010openalex-snapshot
Comparative molecular field analysis of polyhalogenated dibenzo-p-dioxins, dibenzofurans, and biphenyls
inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
inferredcites →https://doi.org/10.1021/jm00145a003openalex-snapshot
Comparative computer graphics and solution studies of the DNA interaction of substituted anthraquinones based on doxorubicin and mitoxantrone
inferredcites →https://doi.org/10.1021/jm011005popenalex-snapshot
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
inferredcites →https://doi.org/10.1021/jm9703294openalex-snapshot
Induction of the Estrogen Specific Mitogenic Response of MCF-7 Cells by Selected Analogues of Estradiol-17β: A 3D QSAR Study
inferredcites →https://doi.org/10.1021/jm9806143openalex-snapshot
SQ: A Program for Rapidly Producing Pharmacophorically Relevent Molecular Superpositions
inferredcites →https://doi.org/10.1021/jm981037lopenalex-snapshot
F lex S: A Method for Fast Flexible Ligand Superposition
inferredcites →https://doi.org/10.1021/jm9810607openalex-snapshot
Self-Organizing Molecular Field Analysis: A Tool for Structure−Activity Studies
inferredcites →https://doi.org/10.1023/a:1007907728892openalex-snapshot
QXP: Powerful, rapid computer algorithms for structure-based drug design
inferredcites →https://doi.org/10.1023/a:1007988708826openalex-snapshot
Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application
inferredcites →https://doi.org/10.1023/a:1008012732081openalex-snapshot
Evaluation of a novel molecular vibration-based descriptor (EVA) for QSAR studies: 2. Model validation using a benchmark steroid dataset
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:1008180020974openalex-snapshot
Evaluation of the EVA descriptor for QSAR studies: 3. The use of a genetic algorithm to search for models with enhanced predictive properties (EVA_GA)
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/qsar.200610003openalex-snapshot
SOMFA on Large Diverse Xenoestrogen Dataset: The Effect of Superposition Algorithms and External Regression Tools
inferred← citeshttps://doi.org/10.1002/wcms.1640openalex-snapshot
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods
inferred← citeshttps://doi.org/10.1007/978-1-62703-059-5_1openalex-snapshot
Methods for Building QSARs
inferred← citeshttps://doi.org/10.1007/s00044-014-1072-3openalex-snapshot
Quantitative structure–activity relationship (QSAR) studies as strategic approach in drug discovery
inferred← citeshttps://doi.org/10.1007/s10822-005-9005-3openalex-snapshot
Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands
inferred← citeshttps://doi.org/10.1016/j.taap.2008.07.014openalex-snapshot
In silico identification of anthropogenic chemicals as ligands of zebrafish sex hormone binding globulin
inferred← citeshttps://doi.org/10.1021/ci0498158openalex-snapshot
‘Inductive' Charges on Atoms in Proteins: Comparative Docking with the Extended Steroid Benchmark Set and Discovery of a Novel SHBG Ligand
inferred← citeshttps://doi.org/10.1021/ci4005496openalex-snapshot
SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern Recognition
inferred← citeshttps://doi.org/10.1021/ci6001944openalex-snapshot
Combining 4D Pharmacophore Generation and Multidimensional QSAR: Modeling Ligand Binding to the Bradykinin B2Receptor
inferred← citeshttps://doi.org/10.1021/jm049123aopenalex-snapshot
BRUTUS: Optimization of a Grid-Based Similarity Function for Rigid-Body Molecular Superposition. 1. Alignment and Virtual Screening Applications
inferred← citeshttps://doi.org/10.1021/jm060961+openalex-snapshot
Progressive Docking: A Hybrid QSAR/Docking Approach for Accelerating In Silico High Throughput Screening
inferred← citeshttps://doi.org/10.1021/jm7011485openalex-snapshot
An Updated Steroid Benchmark Set and Its Application in the Discovery of Novel Nanomolar Ligands of Sex Hormone-Binding Globulin
inferred← citeshttps://doi.org/10.1080/10659360500468419openalex-snapshot
Improving the performance of SOMFA by use of standard multivariate methods
inferred← citeshttps://doi.org/10.14288/1.0066444openalex-snapshot
Computational ligand discovery for the human and zebrafish sex hormone binding globulin
inferred← citeshttps://doi.org/10.2174/156802610790232260openalex-snapshot
3D-QSAR in Drug Design - A Review
inferred← citeshttps://doi.org/10.4155/fmc.11.18openalex-snapshot
Integrating Structure-Based and Ligand-Based Approaches for Computational Drug Design
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