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‘Inductive' Charges on Atoms in Proteins: Comparative Docking with the Extended Steroid Benchmark Set and Discovery of a Novel SHBG Ligand

https://doi.org/10.1021/ci0498158
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What this work says

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

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A new approach to the theoretical estimation of inductive constants
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Alanyl dipeptide potential‐derived net atomic charges and bond dipoles, and their variation with molecular conformation
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An all atom force field for simulations of proteins and nucleic acids
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Zinc binding in proteins and solution: A simple but accurate nonbonded representation
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Serum sex hormone-binding globulin capacity and the percentage of free estradiol in postmenopausal women with and without endometrial carcinoma
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A versatile method for the determination of serum cortisol binding globulin and sex hormone binding globulin binding capacities
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Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
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Potential functions of plasma steroid-binding proteins
inferredcites →https://doi.org/10.1016/s0006-3495(97)78259-6openalex-snapshot
Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: parameterization and comparison with diffraction studies
inferredcites →https://doi.org/10.1016/s0065-2199(08)60106-2openalex-snapshot
Point-Charge Models for Molecules Derived from Least-Squares Fitting of the Electric Potential
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/s0166-1280(98)00334-0openalex-snapshot
The use of the electronegativity equalization principle to study charge distributions in enzymes: application to dipeptides
inferredcites →https://doi.org/10.1016/s0166-1280(99)00202-xopenalex-snapshot
“Inductive” electronegativity scale: 2. ‘Inductive’ analog of chemical hardness
inferredcites →https://doi.org/10.1016/s0166-1280(99)00203-1openalex-snapshot
Configuration interaction study on the low-lying electronic states of indium antimonide
inferredcites →https://doi.org/10.1016/s0960-0760(03)00195-xopenalex-snapshot
Structure/function analyses of human sex hormone-binding globulin: effects of zinc on steroid-binding specificity
inferredcites →https://doi.org/10.1021/bi9601565openalex-snapshot
The Determinants of pKas in Proteins
inferredcites →https://doi.org/10.1021/ci034027oopenalex-snapshot
FLUFF-BALL, A Template-Based Grid-Independent Superposition and QSAR Technique: Validation Using a Benchmark Steroid Data Set
inferredcites →https://doi.org/10.1021/ci034147wopenalex-snapshot
Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial Charges
inferredcites →https://doi.org/10.1021/ci034148oopenalex-snapshot
Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms
inferredcites →https://doi.org/10.1021/ci9501047openalex-snapshot
Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
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Molecular Dynamics Simulation Analysis of a Sodium Dodecyl Sulfate Micelle in Aqueous Solution: Decreased Fluidity of the Micelle Hydrocarbon Interior
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Biosynthetic origin of the carbon skeleton and oxygen atoms of nargenicin A1
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Successful in Silico Discovery of Novel Nonsteroidal Ligands for Human Sex Hormone Binding Globulin
inferredcites →https://doi.org/10.1021/jm9810607openalex-snapshot
Self-Organizing Molecular Field Analysis: A Tool for Structure−Activity Studies
inferredcites →https://doi.org/10.1021/jp973084fopenalex-snapshot
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
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/10.1074/jbc.m004484200openalex-snapshot
Steroid-binding Specificity of Human Sex Hormone-binding Globulin Is Influenced by Occupancy of a Zinc-binding Site
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/10.1093/nar/28.1.235openalex-snapshot
The Protein Data Bank
inferredcites →https://doi.org/10.1107/s0108767391002295openalex-snapshot
The phase problem and its relation to the spin-glass problem
inferredcites →https://doi.org/10.1111/j.1365-2265.1974.tb03298.xopenalex-snapshot
SEX‐HORMONE‐BINDING GLOBULIN
inferredcites →https://doi.org/10.1111/j.1749-6632.1986.tb20939.xopenalex-snapshot
Calculation of Atomic Charges in Large Moleculesa
inferredcites →https://doi.org/10.1126/science.7761829openalex-snapshot
Classical Electrostatics in Biology and Chemistry
inferredcites →https://doi.org/10.1172/jci0214060openalex-snapshot
Human sex hormone–binding globulin variants associated with hyperandrogenism and ovarian dysfunction
inferredcites →https://doi.org/10.1210/jc.2004-0434openalex-snapshot
Endogenous Levels of Serum Estradiol and Sex Hormone Binding Globulin Determine Bone Mineral Density, Bone Remodeling, the Rate of Bone Loss, and Response to Treatment with Estrogen in Elderly Women
inferredcites →https://doi.org/10.2174/1573409052952288openalex-snapshot
Inductive Descriptors: 10 Successful Years in QSAR

What points at this work

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

inferred← citeshttps://doi.org/10.1016/j.chemosphere.2016.04.077openalex-snapshot
Development of classification model and QSAR model for predicting binding affinity of endocrine disrupting chemicals to human sex hormone-binding globulin
inferred← citeshttps://doi.org/10.1016/j.mce.2009.09.005openalex-snapshot
Structural analyses of sex hormone-binding globulin reveal novel ligands and function
inferred← citeshttps://doi.org/10.1021/ci050480jopenalex-snapshot
Can ‘Bacterial-Metabolite-Likeness' Model Improve Odds of ‘in Silico' Antibiotic Discovery?
inferred← citeshttps://doi.org/10.1021/ci300514vopenalex-snapshot
Identification of Novel Androgen Receptor Antagonists Using Structure- and Ligand-Based Methods
inferred← citeshttps://doi.org/10.1021/ci400448nopenalex-snapshot
Rapid Calculation of Accurate Atomic Charges for Proteins via the Electronegativity Equalization Method
inferred← citeshttps://doi.org/10.1021/ci8001952openalex-snapshot
Using Molecular Docking, 3D-QSAR, and Cluster Analysis for Screening Structurally Diverse Data Sets of Pharmacological Interest
inferred← citeshttps://doi.org/10.1021/jm201098nopenalex-snapshot
Targeting the Binding Function 3 (BF3) Site of the Human Androgen Receptor through Virtual 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/10.1021/jm8008019openalex-snapshot
Discovery of Potent Thermolysin Inhibitors Using Structure Based Virtual Screening and Binding Assays
inferred← citeshttps://doi.org/10.1021/np9005579openalex-snapshot
ent-Kaurane and ent-Pimarane Diterpenoids from Siegesbeckia pubescens
inferred← citeshttps://doi.org/10.1093/toxsci/kfu231openalex-snapshot
Human Sex Hormone-Binding Globulin Binding Affinities of 125 Structurally Diverse Chemicals and Comparison with Their Binding to Androgen Receptor, Estrogen Receptor, and α-Fetoprotein
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/10.14288/1.0073209openalex-snapshot
Quantitative structure-activity relationship based virtual screening for novel androgen receptor antagonists
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Rapid Assessment of Atoms-in-Molecules Charges for Polypeptides by the Electronegativity Equalization Method
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