Computational prediction models for assessing endocrine disrupting potential of chemicals

Development of estrogen receptor beta binding prediction model using large sets of chemicals

(2017) Sugunadevi Sakkiah et al.   Oncotarget

Endocrine Disrupting Chemicals Mediated through Binding Androgen Receptor Are Associated with Diabetes Mellitus

(2017) Sugunadevi Sakkiah et al.   International Journal of Environmental Research and Public Health

Identification of androgen receptor antagonists: In vitro investigation and classification methodology for flavonoid

(2016) Yang Wu et al.   CHEMOSPHERE

Development of classification model and QSAR model for predicting binding affinity of endocrine disrupting chemicals to human sex hormone-binding globulin

(2016) Huihui Liu et al.   CHEMOSPHERE

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

(2016) Kamel Mansouri et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Structures of androgen receptor bound with ligands: advancing understanding of biological functions and drug discovery

(2016) Sugunadevi Sakkiah et al.   EXPERT OPINION ON THERAPEUTIC TARGETS

CoMFA, CoMSIA, HQSAR and molecular docking analysis of ionone-based chalcone derivatives as antiprostate cancer activity

(2016) R Sharma et al.   INDIAN JOURNAL OF PHARMACEUTICAL SCIENCES

Development of a credible 3D-QSAR CoMSIA model and docking studies for a series of triazoles and tetrazoles containing 11β-HSD1 inhibitors

(2016) P. R. Murumkar et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Prediction of selective estrogen receptor beta agonist using open data and machine learning approach

(2016) Shengqi Wang et al.   Drug Design Development and Therapy

A Rat α-Fetoprotein Binding Activity Prediction Model to Facilitate Assessment of the Endocrine Disruption Potential of Environmental Chemicals

(2016) Huixiao Hong et al.   International Journal of Environmental Research and Public Health

Development and Validation of Decision Forest Model for Estrogen Receptor Binding Prediction of Chemicals Using Large Data Sets

(2015) Hui Wen Ng et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Near neighbor searching with K nearest references

(2015) E. Chávez et al.   INFORMATION SYSTEMS

A structural perspective on nuclear receptors as targets of environmental compounds

(2014) Vanessa Delfosse et al.   ACTA PHARMACOLOGICA SINICA

How Accurately Can We Predict the Melting Points of Drug-like Compounds?

(2014) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

A New Approach to Radial Basis Function Approximation and Its Application to QSAR

(2014) Alexey V. Zakharov et al.   Journal of Chemical Information and Modeling

Homology modeling, molecular docking, and molecular dynamics simulations elucidated α-fetoprotein binding modes

(2013) Jie Shen et al.   BMC BIOINFORMATICS

State of the Science of Endocrine Disruptors

(2013) Linda S. Birnbaum   ENVIRONMENTAL HEALTH PERSPECTIVES

Conversion of a non-selective adenosine receptor antagonist into A3-selective high affinity fluorescent probes using peptide-based linkers

(2013) Andrea J. Vernall et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Insight the C-Site Pocket Conformational Changes Responsible for Sirtuin 2 Activity Using Molecular Dynamics Simulations

(2013) Sugunadevi Sakkiah et al.   PLoS One

EADB: An Estrogenic Activity Database for Assessing Potential Endocrine Activity

(2013) Jie Shen et al.   TOXICOLOGICAL SCIENCES

Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches

(2013) Liying Zhang et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding

(2013) Svetoslav H Slavov et al.   Journal of Cheminformatics

Pharmacophore Modeling and Molecular Dynamics Simulation to Find the Potent Leads for Aurora Kinase B

(2012) Sugunadevi Sakkiah et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Rat α-Fetoprotein Binding Affinities of a Large Set of Structurally Diverse Chemicals Elucidated the Relationships between Structures and Binding Affinities

(2012) Huixiao Hong et al.   CHEMICAL RESEARCH IN TOXICOLOGY

General Molecular Biology and Architecture of Nuclear Receptors

(2012) Michal Pawlak et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Identification of Important Chemical Features of 11β-Hydroxysteroid Dehydrogenase Type1 Inhibitors: Application of Ligand Based Virtual Screening and Density Functional Theory

(2012) Sugunadevi Sakkiah et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Molecular modeling study for conformational changes of Sirtuin 2 due to substrate and inhibitor binding

(2012) Sugunadevi Sakkiah et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular mechanism(s) of endocrine-disrupting chemicals and their potent oestrogenicity in diverse cells and tissues that express oestrogen receptors

(2012) Hye-Rim Lee et al.   JOURNAL OF CELLULAR AND MOLECULAR MEDICINE

Pharmacophore modeling, molecular docking, and molecular dynamics simulation approaches for identifying new lead compounds for inhibiting aldose reductase 2

(2012) Sugunadevi Sakkiah et al.   JOURNAL OF MOLECULAR MODELING

Application of 4D-QSAR Studies to a Series of Raloxifene Analogs and Design of Potential Selective Estrogen Receptor Modulators

(2012) Ana Carolina Rennó Sodero et al.   MOLECULES

Modeling Chemical Interaction Profiles: I. Spectral Data-Activity Relationship and Structure-Activity Relationship Models for Inhibitors and Non-inhibitors of Cytochrome P450 CYP3A4 and CYP2D6 Isozymes

(2012) Brooks McPhail et al.   MOLECULES

Pharmacophore based virtual screening, molecular docking studies to design potent heat shock protein 90 inhibitors

(2011) Sugunadevi Sakkiah et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) Studies on α1A-Adrenergic Receptor Antagonists Based on Pharmacophore Molecular Alignment

(2011) Xin Zhao et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Pharmacophore modeling and molecular dynamics simulation to identify the critical chemical features against human sirtuin 2 inhibitors

(2011) Sugunadevi Sakkiah et al.   JOURNAL OF MOLECULAR STRUCTURE

QSAR models for anti-androgenic effect – a preliminary study

(2011) G.E. Jensen et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

In Vitro Toxicity Profiling of Ultrapure Non–Dioxin-like Polychlorinated Biphenyl Congeners and Their Relative Toxic Contribution to PCB Mixtures in Humans

(2011) Timo Hamers et al.   TOXICOLOGICAL SCIENCES

Structural Overview of the Nuclear Receptor Superfamily: Insights into Physiology and Therapeutics

(2010) Pengxiang Huang et al.   Annual Review of Physiology

Pharmacophore Mapping and Virtual Screening for SIRT1 Activators

(2010)   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

3D QSAR pharmacophore based virtual screening and molecular docking for identification of potential HSP90 inhibitors

(2010) Sugunadevi Sakkiah et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Identification of critical chemical features for Aurora kinase-B inhibitors using Hip-Hop, virtual screening and molecular docking

(2010) Sugunadevi Sakkiah et al.   JOURNAL OF MOLECULAR STRUCTURE

Endocrine-Disrupting Chemicals: An Endocrine Society Scientific Statement

(2009) Evanthia Diamanti-Kandarakis et al.   ENDOCRINE REVIEWS

Inductive Transfer of Knowledge: Application of Multi-Task Learning and Feature Net Approaches to Model Tissue-Air Partition Coefficients

(2009) Alexandre Varnek et al.   Journal of Chemical Information and Modeling

Endocrine disruptive chemicals: mechanisms of action and involvement in metabolic disorders

(2009) Elin Swedenborg et al.   JOURNAL OF MOLECULAR ENDOCRINOLOGY

Sex Hormone-Binding Globulin (SHBG), estradiol and breast cancer

(2009) N. Fortunati et al.   MOLECULAR AND CELLULAR ENDOCRINOLOGY

QNA-based ‘Star Track’ QSAR approach

(2009) D.A. Filimonov et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

(2008) Alexandre Varnek et al.   Current Computer-Aided Drug Design

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

(2008) Hao Zhu et al.   Journal of Chemical Information and Modeling

Mold2, Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics

(2008) Huixiao Hong et al.   Journal of Chemical Information and Modeling

An Updated Steroid Benchmark Set and Its Application in the Discovery of Novel Nanomolar Ligands of Sex Hormone-Binding Globulin

(2008) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Decision treesversussupport vector machine for classification of androgen receptor ligands1

(2008) A. Panaye et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

In silico identification of anthropogenic chemicals as ligands of zebrafish sex hormone binding globulin

(2008) Nels Thorsteinson et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Biotransformation of brominated flame retardants into potentially endocrine-disrupting metabolites, with special attention to 2,2′,4,4′-tetrabromodiphenyl ether (BDE-47)

(2007) Timo Hamers et al.   MOLECULAR NUTRITION & FOOD RESEARCH