Search filters

Authors whose works are in public domain in at least one jurisdiction

List of works by Sean Ekins

A Phenotypic Based Target Screening Approach Delivers New Antitubercular CTP Synthetase Inhibitors

scientific article published on 5 May 2017

A bibliometric review of drug repurposing

scientific article published on 9 January 2018

A brief review of recent Charcot-Marie-Tooth research and priorities

scientific article

A collaborative database and computational models for tuberculosis drug discovery

scientific article

A combined approach to drug metabolism and toxicity assessment

scientific article published on 28 December 2005

A common feature pharmacophore for FDA-approved drugs inhibiting the Ebola virus.

scientific article published on 14 November 2014

A comprehensive in vitro and in silico analysis of antibiotics that activate pregnane X receptor and induce CYP3A4 in liver and intestine

scientific article

A diarylamine derived from anthranilic acid inhibits ZIKV replication.

scientific article published on 27 November 2019

A generalizable pre-clinical research approach for orphan disease therapy

scientific article published on 15 June 2012

A hybrid approach to advancing quantitative prediction of tissue distribution of basic drugs in human

scientific article published on 27 October 2010

A ligand-based approach to understanding selectivity of nuclear hormone receptors PXR, CAR, FXR, LXRalpha, and LXRbeta

scientific article

A multitarget approach to drug discovery inhibiting Mycobacterium tuberculosis PyrG and PanK.

scientific article published on 16 February 2018

A novel method for generation of signature networks as biomarkers from complex high throughput data

scientific article

A novel method for visualizing nuclear hormone receptor networks relevant to drug metabolism

scientific article published on 17 December 2004

A pharmacophore for human pregnane X receptor ligands

scientific article published in January 2002

A predictive ligand-based Bayesian model for human drug-induced liver injury

scientific article published on 15 September 2010

A quality alert and call for improved curation of public chemistry databases ⬇️

scientific article (publication date: September 2011)

A rapid method for estimation of the efficacy of potential antimicrobials in humans and animals by agar diffusion assay

scientific article published on 23 November 2018

A retrospective randomized study of asthma control in the US: results of the CHARIOT study

A substrate pharmacophore for the human organic cation/carnitine transporter identifies compounds associated with rhabdomyolysis

scientific article published on 28 February 2012

A substrate pharmacophore for the human sodium taurocholate co-transporting polypeptide

scientific article published on 13 November 2014

A summary of some EU funded Tuberculosis drug discovery collaborations

scientific article

A turning point for blood-brain barrier modeling

scientific article

A virtual screen discovers novel, fragment-sized inhibitors of Mycobacterium tuberculosis InhA

scientific article (publication date: 23 March 2015)

Accessible Machine Learning Approaches for Toxicology

scholarly article published 19 January 2018

Accessing, Using, and Creating Chemical Property Databases for Computational Toxicology Modeling

scientific article published in 2012

Accidental intoxications in toddlers: lack of cross-reactivity of vilazodone and its urinary metabolite M17 with drug of abuse screening immunoassays

scientific article published on 18 February 2019

Activation of a tunicate (Ciona intestinalis) xenobiotic receptor orthologue by both natural toxins and synthetic toxicants

scientific article published on 20 December 2011

Addressing the Metabolic Stability of Antituberculars through Machine Learning.

scientific article published on 14 September 2017

Ahead of Our Time: Collaboration in Modeling Then and Now.

scientific article published on 28 June 2017

Algorithms for network analysis in systems-ADME/Tox using the MetaCore and MetaDrug platforms

scientific article published in October 2006

Alternative business models for drug discovery

Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis

scientific article

Antitubercular Triazines: Optimization and Intrabacterial Metabolism

scientific article published on 08 November 2019

Application of data mining approaches to drug delivery

scientific article

Application of in silico approaches to predicting drug--drug interactions

scientific article

Application of three-dimensional quantitative structure-activity relationships of P-glycoprotein inhibitors and substrates

scientific article published on May 2002

Applications and limitations of in silico models in drug discovery

scientific article published on January 2012

Are bigger data sets better for machine learning? Fusing single-point and dual-event dose response data for Mycobacterium tuberculosis

scientific article

Assessment of Substrate-Dependent Ligand Interactions at the Organic Cation Transporter OCT2 Using Six Model Substrates

scientific article published on 08 June 2018

Back to the future: Advances in development of broad-spectrum capsid-binding inhibitors of enteroviruses

scientific article published on 11 June 2019

Bacterial peptide recognition and immune activation facilitated by human peptide transporter PEPT2.

scientific article published on 12 May 2008

Bayesian Models Leveraging Bioactivity and Cytotoxicity Information for Drug Discovery ⬇️

scientific article published on March 21, 2013

Bayesian models for screening and TB Mobile for target inference with Mycobacterium tuberculosis

scientific article

Bigger data, collaborative tools and the future of predictive drug discovery

scientific article

Bioactivity Comparison across Multiple Machine Learning Algorithms Using over 5000 Datasets for Drug Discovery

scientific article published on 16 December 2020

Bottlenecks caused by software gaps in miRNA and RNAi research

scientific article published on 24 February 2012

Challenges and recommendations for obtaining chemical structures of industry-provided repurposing candidates ⬇️

scientific article published on November 15, 2012

Challenges predicting ligand-receptor interactions of promiscuous proteins: the nuclear receptor PXR

scientific article

Chapter 12. Ligand-Based Modeling of Toxicity

article

Chapter 16. Small-molecule Bioactivity Databases

Chapter 9. The Need for a Green Electronic Lab Notebook

Characterization of new, efficient Mycobacterium tuberculosis topoisomerase-I inhibitors and their interaction with human ABC multidrug transporters

scientific article published in PLoS ONE

Chemical Space: Missing Pieces in Cheminformatics

article by Sean Ekins et al published 4 August 2010 in Pharmaceutical Research

Chemical target and pathway toxicity mechanisms defined in primary human cell systems

article

Cheminformatics Analysis and Modeling with MacrolactoneDB

scientific article published on 14 April 2020

Cheminformatics workflows using mobile apps

Chemoinformatic methods for predicting interference in drug of abuse/toxicology immunoassays

scientific article

Classification of metabolites with kernel-partial least squares (K-PLS).

scientific article

Collaboration for rare disease drug discovery research

scientific article

Collaborations in Chemistry

Collaborative Computational Technologies for Biomedical Research

Collaborative drug discovery for More Medicines for Tuberculosis (MM4TB).

scientific article published on 21 November 2016

Collecting rare diseases

scientific article

Combined computational metabolite prediction and automated structure-based analysis of mass spectrometric data

scientific article

Combining Metabolite-Based Pharmacophores with Bayesian Machine Learning Models for Mycobacterium tuberculosis Drug Discovery

scientific article

Combining cheminformatics methods and pathway analysis to identify molecules with whole-cell activity against Mycobacterium tuberculosis

scientific article (publication date: August 2012)

Combining computational methods for hit to lead optimization in Mycobacterium tuberculosis drug discovery

scientific article

Comparative pharmacophore modeling of organic anion transporting polypeptides: a meta-analysis of rat Oatp1a1 and human OATP1B1.

scientific article

Comparing Machine Learning Algorithms for Predicting Drug-Induced Liver Injury (DILI)

scientific article published on 18 May 2020

Comparing Machine Learning Models for Aromatase (P450 19A1)

scientific article published on 19 November 2020

Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction

scientific article published on 28 August 2018

Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery

scientific article published on 19 April 2018

Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets.

scientific article published on 2 November 2017

Comparison of Machine Learning Models for the Androgen Receptor

scientific article published on 21 October 2020

Competitive collaboration in the pharmaceutical and biotechnology industry

Comprehensive computational assessment of ADME properties using mapping techniques

scientific article published in June 2005

Computational Approaches to Identify Molecules Binding to <i>Mycobacterium tuberculosis</i> KasA

scientific article published on 15 November 2020

Computational Models for Tuberculosis Drug Discovery ⬇️

scientific article published on January 1, 2013

Computational and in vitro models for predicting drug interactions in humans

doctoral thesis

Computational approaches that predict metabolic intermediate complex formation with CYP3A4 (+b5).

scientific article published on 30 May 2007

Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery

scientific article

Computational discovery of novel low micromolar human pregnane X receptor antagonists

scientific article

Computational mapping tools for drug discovery

scientific article published on 09 June 2009

Computational modeling to accelerate the identification of substrates and inhibitors for transporters that affect drug disposition

scientific article

Computational models for drug inhibition of the human apical sodium-dependent bile acid transporter

scientific article published on September 2009

Computational models for neglected diseases: gaps and opportunities

scientific article published on 30 August 2013

Computational models to assign biopharmaceutics drug disposition classification from molecular structure

scientific article published on 11 September 2007

Computational prediction and validation of an expert's evaluation of chemical probes

scientific article

Computational prediction of human drug metabolism

scientific article published on August 2005

Correction to: Tilorone: a Broad-Spectrum Antiviral Invented in the USA and Commercialized in Russia and beyond

scientific article published on 06 November 2020

Creating champions for open source rare disease drug discovery with an app

Cross-reactivity of steroid hormone immunoassays: clinical significance and two-dimensional molecular similarity prediction

scientific article

Curing TB with open science

scientific article

Current and Future Challenges for Collaborative Computational Technologies for the Life Sciences

Data Mining and Computational Modeling of High-Throughput Screening Datasets

scientific article published in January 2018

Databases and collaboration require standards for human stem cell research

scientific article

Design, synthesis, cytoselective toxicity, structure-activity relationships, and pharmacophore of thiazolidinone derivatives targeting drug-resistant lung cancer cells

scientific article

Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika

scientific article published in 2022

Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening

scientific article published on 23 January 2013

Dispensing processes impact apparent biological activity as determined by computational and statistical analyses

scientific article

Dispirotripiperazine-core compounds, their biological activity with a focus on broad antiviral property, and perspectives in drug design (mini-review)

scientific article published on 12 November 2020

Disruptive Strategies for Removing Drug Discovery Bottlenecks

Disruptive Strategies for Removing Drug Discovery Bottlenecks

Doing it All - How Families are Reshaping Rare Disease Research

scientific article published on 16 August 2018

Drug transporters on arachnoid barrier cells contribute to the blood-cerebrospinal fluid barrier.

scientific article published on 8 January 2013

Dual use of artificial-intelligence-powered drug discovery

scientific article published on 7 March 2022

Déjà vu: Stimulating open drug discovery for SARS-CoV-2

scientific article published on 19 April 2020

Ebola Virus Bayesian Machine Learning Models Enable New in Vitro Leads

scholarly article by Manu Anantpadma et al published 31 January 2019 in ACS Omega

Effects of antipsychotic drugs on I(to), I (Na), I (sus), I (K1), and hERG: QT prolongation, structure activity relationship, and network analysis

scientific article published on 25 May 2006

Efficacy of Tilorone Dihydrochloride against Ebola Virus Infection

scientific article published on 13 November 2017

Elucidating the 'Jekyll and Hyde' nature of PXR: the case for discovering antagonists or allosteric antagonists

scientific article

Enabling Anyone to Translate Clinically Relevant Ideas to Therapies.

scientific article published on 12 September 2016

Enhancing hit identification in Mycobacterium tuberculosis drug discovery using validated dual-event Bayesian models

scientific article

Enzyme Replacement Therapy for Mucopolysaccharidosis IIID using Recombinant Human α-<i>N</i>-Acetylglucosamine-6-Sulfatase in Neonatal Mice

scientific article published on 15 December 2020

Essential metabolites of Mycobacterium tuberculosis and their mimics

scientific article

Evaluation of computational docking to identify pregnane X receptor agonists in the ToxCast database

scientific article

Evolution of a thienopyrimidine antitubercular relying on medicinal chemistry and metabolomics insights.

scientific article published in June 2015

Evolution of pharmacologic specificity in the pregnane X receptor

scientific article

Evolution of promiscuous nuclear hormone receptors: LXR, FXR, VDR, PXR, and CAR

scientific article

Evolution of the bile salt nuclear receptor FXR in vertebrates

scientific article published on 24 March 2008

Evolving molecules using multi-objective optimization: applying to ADME/Tox

scientific article published on 07 May 2010

Examination of purported probes of human CYP2B6.

scientific article published on June 1997

Exploiting machine learning for end-to-end drug discovery and development

article

Extracellular binding of indinavir to matrix metalloproteinase-2 and the alpha-7-nicotinic acetylcholine receptor: implications for use in cancer treatment

scientific article published on 30 September 2019

FDA approved drugs as potential Ebola treatments

scientific article published on 19 February 2015

Finding Promiscuous Old Drugs for New Uses ⬇️

scientific article published on May 24, 2011

Finding small molecules for the 'next Ebola'

scientific article

Finding small molecules for the ‘next Ebola’

scientific article published on 07 July 2015

Four disruptive strategies for removing drug discovery bottlenecks

scientific article

Fusing dual-event data sets for Mycobacterium tuberculosis machine learning models and their evaluation

scientific article

Future directions for drug transporter modelling.

scientific article published on October 2007

Generation and validation of rapid computational filters for cyp2d6 and cyp3a4.

scientific article published in September 2003

Hacking into the granuloma: Could antibody antibiotic conjugates be developed for TB?

Halogen Substitution Influences Ketamine Metabolism by Cytochrome P450 2B6: In Vitro and Computational Approaches

scientific article published on 10 January 2019

Halogenated ligands and their interactions with amino acids: implications for structure-activity and structure-toxicity relationships

scientific article

High Throughput and Computational Repurposing for Neglected Diseases

scientific article published on 17 December 2018

High-throughput screening and Bayesian machine learning for copper-dependent inhibitors of Staphylococcus aureus

scientific article published on 01 March 2019

Human Immunodeficiency Virus Protease Inhibitors Interact with ATP Binding Cassette Transporter 4/Multidrug Resistance Protein 4: A Basis for Unanticipated Enhanced Cytotoxicity ⬇️

scientific article published on June 17, 2013

Human pregnane X receptor antagonists and agonists define molecular requirements for different binding sites

scientific article

Hybrid scoring and classification approaches to predict human pregnane X receptor activators

scientific article

Identification and validation of novel human pregnane X receptor activators among prescribed drugs via ligand-based virtual screening

scientific article

Illustrating and homology modeling the proteins of the Zika virus

scientific article

Immunoassays for Tricyclic Antidepressants

Improving the drug selection and development process for combination devices

scientific article published on 06 September 2007

In silico ADME/Tox: the state of the art.

scientific article published in January 2002

In silico approaches to predicting drug metabolism, toxicology and beyond

scientific article published in June 2003

In silico methods for predicting drug-drug interactions with cytochrome P-450s, transporters and beyond

scientific article published on 19 March 2015

In silico pharmacology for drug discovery: applications to targets and beyond

scientific article

In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling

scientific article published on 4 June 2007

In silico repositioning of approved drugs for rare and neglected diseases

scientific article published on March 2011

In vitro and pharmacophore insights into CYP3A enzymes

scientific article

In vitro and pharmacophore-based discovery of novel hPEPT1 inhibitors

scientific article

Incentives for Starting Small Companies Focused on Rare and Neglected Diseases

scientific article (publication date: April 2016)

Incorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential Uses

Industrializing rare disease therapy discovery and development

scientific article published in February 2017

Influence of molecular structure on substrate binding to the human organic cation transporter, hOCT1.

scientific article published in March 2003

Inhibition of Mycobacterium tuberculosis topoisomerase I by m-AMSA, a eukaryotic type II topoisomerase poison

scientific article published on 15 March 2014

Insights for Human Ether-a-Go-Go-Related Gene Potassium Channel Inhibition Using Recursive Partitioning and Kohonen and Sammon Mapping Techniques

article

Integrated in silico-in vitro strategy for addressing cytochrome P450 3A4 time-dependent inhibition

scientific article published in March 2010

Intrabacterial Metabolism Obscures the Successful Prediction of an InhA Inhibitor of Mycobacterium tuberculosis

scientific article published on 05 November 2019

Intrinsic disorder in nuclear hormone receptors

scientific article published on 24 July 2008

Kelch Domain of Gigaxonin Interacts with Intermediate Filament Proteins Affected in Giant Axonal Neuropathy

scientific article published on 13 October 2015

Kohonen maps for prediction of binding to human cytochrome P450 3A4.

scientific article

LASSO-ing Potential Nuclear Receptor Agonists and Antagonists: A New Computational Method for Database Screening

article

Lack of Influence of Substrate on Ligand Interaction with the Human Multidrug and Toxin Extruder, MATE1.

scientific article published on 14 July 2016

Learning from the past for TB drug discovery in the future

scientific article

Ligand specificity and evolution of liver X receptors

scientific article published on 10 March 2008

Ligand- and structure-based pregnane X receptor models

scientific article

Looking back to the future: predicting in vivo efficacy of small molecules versus Mycobacterium tuberculosis

scientific article (publication date: 28 April 2014)

Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of Mycobacterium tuberculosis Infection (2014-2015).

scientific article

Machine Learning Models and Pathway Genome Data Base for Trypanosoma cruzi Drug Discovery

scientific article

Machine Learning Models for Estrogen Receptor Bioactivity and Endocrine Disruption Prediction

scientific article published on 28 August 2020

Machine Learning Platform to Discover Novel Growth Inhibitors of Neisseria gonorrhoeae

scientific article published on 13 July 2020

Machine Learning for Discovery of GSK3β Inhibitors

scientific article published on 12 October 2020

Machine learning and docking models for Mycobacterium tuberculosis topoisomerase I.

scientific article

Machine learning methods and docking for predicting human pregnane X receptor activation

scientific article published on 12 June 2008

Machine learning models identify molecules active against the Ebola virus in vitro

scientific article published on 20 October 2015

Machine learning models identify molecules active against the Ebola virus in vitro

scientific article published on 04 January 2016

Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data

scientific article (publication date: 2015)

Maintenance and cryopreservation of xenobiotic metabolism in precision-cut liver slices : evaluation of an alternative in vitro model to isolated hepatocytes

doctoral thesis

Making Transporter Models for Drug-Drug Interaction Prediction Mobile

scientific article

Meta-analysis of molecular property patterns and filtering of public datasets of antimalarial “hits” and drugs

scientific article (publication date: 2010)

Methods for predicting human drug metabolism

scientific article published on January 2007

Minding the gaps in tuberculosis research

scientific article published on 30 June 2014

Mobile Apps for Green Chemistry

Mobile apps for chemistry in the world of drug discovery

scientific article published on 06 September 2011

Modeling error in experimental assays using the bootstrap principle: Understanding discrepancies between assays using different dispensing technologies

Modeling error in experimental assays using the bootstrap principle: understanding discrepancies between assays using different dispensing technologies.

scientific article

Modeling of active transport systems

scientific article published on March 2002

Molecular characterization of CYP2B6 substrates

scientific article

Molecular cloning, expression, and characterization of CYP2D17 from cynomolgus monkey liver

scientific article published in December 1999

Molecular determinants of ligand selectivity for the human multidrug and toxin extruder proteins MATE1 and MATE2-K.

scientific article

Molecular determinants of substrate/inhibitor binding to the human and rabbit renal organic cation transporters hOCT2 and rbOCT2.

scientific article published on 3 January 2005

Molecular dynamics simulations of Zika virus NS3 helicase: Insights into RNA binding site activity

scientific article (publication date: March 2017)

Molecular similarity methods for predicting cross-reactivity with therapeutic drug monitoring immunoassays

scientific article

Molecule Property Analyses of Active Compounds for Mycobacterium Tuberculosis

scientific article published on 07 April 2020

Multifaceted roles of ultra-rare and rare disease patients/parents in drug discovery ⬇️

scientific article published on August 19, 2013

Multiple Machine Learning Comparisons of HIV Cell-based and Reverse Transcriptase Data Sets

scientific article published on 26 February 2019

Naïve Bayesian Models for Vero Cell Cytotoxicity

scientific article published on 29 June 2018

New predictive models for blood-brain barrier permeability of drug-like molecules

scientific article

New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0

scientific article (publication date: 2014)

New targets for HIV drug discovery

scientific article published on 15 March 2019

No activation of human pregnane X receptor by hyperforin-related phloroglucinols

scientific article published on 20 November 2013

Non-classical transpeptidases yield insight into new antibacterials

scientific article

Novel Yeast-based Strategy Unveils Antagonist Binding Regions on the Nuclear Xenobiotic Receptor PXR ⬇️

scientific article published on March 22, 2013

Novel diaryl ureas with efficacy in a mouse model of malaria.

scientific article published on 20 December 2012

Novel inhibitors of human organic cation/carnitine transporter (hOCTN2) via computational modeling and in vitro testing

scientific article

Novel ketamine analogues cause a false positive phencyclidine immunoassay

scientific article published on 25 June 2019

Novel pleconaril derivatives: Influence of substituents in the isoxazole and phenyl rings on the antiviral activity against enteroviruses

scientific article published on 23 December 2019

Novel web-based tools combining chemistry informatics, biology and social networks for drug discovery

scientific article published on 11 February 2009

Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration ⬇️

scientific article (publication date: August 2012)

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets

scientific article

Open Source Bayesian Models. 2. Mining a "Big Dataset" To Create and Validate Models with ChEMBL.

scientific article published on 3 June 2015

Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses

scientific article published on 11 January 2016

Open drug discovery for the Zika virus

scientific article

OpenZika: An IBM World Community Grid Project to Accelerate Zika Virus Drug Discovery

scientific article

Opportunities and challenges using artificial intelligence in ADME/Tox

scientific article published on 01 May 2019

Optimizing higher throughput methods to assess drug-drug interactions for CYP1A2, CYP2C9, CYP2C19, CYP2D6, rCYP2D6, and CYP3A4 in vitro using a single point IC(50).

scientific article published on August 2002

PXR and the regulation of apoA1 and HDL-cholesterol in rodents

scientific article

Parallel worlds of public and commercial bioactive chemistry data

scientific article

Pathway mapping tools for analysis of high content data

scientific article

Pharmacophore modeling of cytochromes P450.

scientific article

Pharmacophore-based discovery of ligands for drug transporters

scientific article published on 26 September 2006

Phoenix Nest: Starting a small company focused on Sanfilippo syndrome

Pioneering Use of the Cloud for Development of Collaborative Drug Discovery (CDD) Database

article

Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development

scientific article (publication date: 2010)

Predicting Drug Interactions with Human Equilibrative Nucleoside Transporters 1 and 2 Using Functional Knockout Cell Lines and Bayesian Modeling

scientific article published on 01 December 2020

Predicting Mouse Liver Microsomal Stability with "Pruned" Machine Learning Models and Public Data

scientific article

Predicting inhibitors of acetylcholinesterase by regression and classification machine learning approaches with combinations of molecular descriptors.

scientific article published on 15 July 2009

Predicting undesirable drug interactions with promiscuous proteins in silico

scientific article published on March 2004

Prediction of human drug metabolizing enzyme induction

scientific article published on October 2003

Predictive modeling targets thymidylate synthase ThyX in Mycobacterium tuberculosis

scientific article published on 10 June 2016

Progress in computational toxicology

scientific article published on 20 December 2013

Progress in predicting human ADME parameters in silico

scientific article

Pruned Machine Learning Models to Predict Aqueous Solubility

scientific article published on 01 July 2020

Pyronaridine Tetraphosphate Efficacy Against Ebola Virus Infection in Guinea Pig

scientific article published on 16 July 2020

Quantitative NTCP pharmacophore and lack of association between DILI and NTCP Inhibition

scientific article

Quantitative structure activity relationship for inhibition of human organic cation/carnitine transporter

scientific article

Quantitative structure activity relationships for the glucuronidation of simple phenols by expressed human UGT1A6 and UGT1A9.

scientific article

Quantitative structure-metabolism relationship modeling of metabolic N-dealkylation reaction rates

scientific article

Raising awareness of the importance of funding for tuberculosis small-molecule research

scientific article

Rapid Identification of P-glycoprotein Substrates and Inhibitors

scientific article published on 22 September 2006

Reaching out to collaborators: crowdsourcing for pharmaceutical research.

scientific article published on 27 January 2010

Recommendations to enable drug development for inherited neuropathies: Charcot-Marie-Tooth and Giant Axonal Neuropathy

scientific article

Redefining Cheminformatics with Intuitive Collaborative Mobile Apps ⬇️

scientific article (publication date: August 2012)

Reengineering the pharmaceutical industry by crash-testing molecules

scientific article

Repurposing Approved Drugs as Inhibitors of Kv7.1 and Nav1.8 to Treat Pitt Hopkins Syndrome

scientific article published on 22 July 2019

Repurposing Pyramax® for the Treatment of Ebola Virus Disease: Additivity of the Lysosomotropic Pyronaridine and Non-Lysosomotropic Artesunate

scientific article published on 28 April 2020

Repurposing Pyramax®, Quinacrine and Tilorone as Treatments for Ebola Virus Disease

scientific article published on 13 August 2020

Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19

scientific article published on 25 May 2020

Repurposing Quinacrine against Ebola Virus Infection In Vivo

scientific article published on 23 August 2019

Repurposing the Dihydropyridine Calcium Channel Inhibitor Nicardipine as a Nav1.8 Inhibitor In Vivo for Pitt Hopkins Syndrome

scientific article published on 11 June 2020

Repurposing the Ebola and Marburg Virus Inhibitors Tilorone, Quinacrine and Pyronaridine: In vitro Activity Against SARS-CoV-2 and Potential Mechanisms

scientific article published on 02 December 2020

Repurposing the antimalarial pyronaridine tetraphosphate to protect against Ebola virus infection

scientific article published on 21 November 2019

Rosuvastatin and Atorvastatin Are Ligands of the Human Constitutive Androstane Receptor/Retinoid X Receptor α Complex

scientific article published on 23 May 2017

Sanfilippo syndrome registry project and natural history studies: an example of patients, parents and researchers collaborating for a cure

Shape signatures: new descriptors for predicting cardiotoxicity in silico

scientific article published on 08 May 2008

Shedding Light on Synergistic Chemical Genetic Connections with Machine Learning.

scientific article published on 23 December 2015

Small molecules with antiviral activity against the Ebola virus

scientific article

Standards for Collaborative Computational Technologies for Biomedical Research

Structural biology and function of solute transporters: implications for identifying and designing substrates

scientific article

Structure-activity relationship for FDA approved drugs as inhibitors of the human sodium taurocholate cotransporting polypeptide (NTCP)

scientific article published on 12 February 2013

Synergistic Lethality of a Binary Inhibitor of Mycobacterium tuberculosis KasA

article

Synergistic drug combinations and machine learning for drug repurposing in chordoma

scientific article published on 31 July 2020

Systems-ADME/Tox: resources and network approaches

scientific article

TB Mobile: a mobile app for anti-tuberculosis molecules with known targets

scientific article (publication date: 6 March 2013)

Targeting Drug Transporters – Combining In Silico and In Vitro Approaches to Predict In Vivo

scientific article published on 01 January 2010

Targeting Mycobacterium tuberculosis topoisomerase I by small-molecule inhibitors

scientific article published on 22 December 2014

Techniques: application of systems biology to absorption, distribution, metabolism, excretion and toxicity

scientific article

Ten simple rules of live tweeting at scientific conferences

scientific article

The A-Z of Zika drug discovery

scientific article published on 20 June 2018

The Antiviral Drug Tilorone Is a Potent and Selective Inhibitor of Acetylcholinesterase

scientific article published on 05 January 2021

The Collaborative Drug Discovery (CDD) database

scientific article published on 01 January 2013

The EU approved antimalarial pyronaridine shows antitubercular activity and synergy with rifampicin, targeting RNA polymerase

The Evolution of Pleconaril: Modified O-Alkyl Linker Analogs Have Biological Activity towards Coxsackievirus B3 Nancy

scientific article published on 16 March 2020

The Natural Product Eugenol Is an Inhibitor of the Ebola Virus In Vitro

scientific article published on 17 May 2019

The Next Era: Deep Learning in Pharmaceutical Research

scientific article published on 6 September 2016

The PXR crystal structure: the end of the beginning

scientific article published in February 2002

The evolution of farnesoid X, vitamin D, and pregnane X receptors: insights from the green-spotted pufferfish (Tetraodon nigriviridis) and other non-mammalian species.

scientific article

The importance of discerning shape in molecular pharmacology

scientific article

The major human pregnane X receptor (PXR) splice variant, PXR.2, exhibits significantly diminished ligand-activated transcriptional regulation

scientific article published on 27 February 2009

The new alchemy: Online networking, data sharing and research activity distribution tools for scientists.

scientific article published on 3 August 2017

The past, present and future of RNA respiratory viruses: Influenza and coronaviruses

scientific article published on 29 August 2020

The role of CYP2B6 in human xenobiotic metabolism

scientific article

Thermodynamic Proxies to Compensate for Biases in Drug Discovery Methods

scientific article published on 27 August 2015

Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG

scientific article published on 18 June 2015

Three-Dimensional Quantitative Structure Activity Relationship for Cyp2d6 Substrates

scholarly article by Richard Snyder et al published October 2002 in QSAR and Combinatorial Science

Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication

article

Three-dimensional quantitative structure-activity relationship analysis of human CYP51 inhibitors

scientific article published on 28 December 2006

Three-dimensional quantitative structure-activity relationship for inhibition of human ether-a-go-go-related gene potassium channel

scientific article published on May 2002

Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein

scientific article published in May 2002

Tilorone: A Broad-Spectrum Antiviral For Emerging Viruses

scientific article published on 23 March 2020

Tilorone: A Broad-Spectrum Antiviral For Emerging Viruses

scientific article published on 11 March 2020

Tilorone: a Broad-Spectrum Antiviral Invented in the USA and Commercialized in Russia and beyond

scientific article published on 25 March 2020

Time for cooperation in health economics among the modelling community

scientific article

Toward the Target: Tilorone, Quinacrine, and Pyronaridine Bind to Ebola Virus Glycoprotein

scientific article published on 23 July 2020

Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

scientific article (publication date: July 2012)

Towards a new age of virtual ADME/TOX and multidimensional drug discovery

scientific article

Towards a new age of virtual ADME/TOX and multidimensional drug discovery

article

Transparency in Decision Modelling: What, Why, Who and How?

scientific article published on 01 November 2019

Troubleshooting computational methods in drug discovery

scientific article published on 20 February 2010

Two farnesoid X receptor alpha isoforms in Japanese medaka (Oryzias latipes) are differentially activated in vitro.

scientific article

Understanding nuclear receptors using computational methods

scientific article

Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties

scientific article (publication date: 6 August 2010)

Using cheminformatics to predict cross reactivity of "designer drugs" to their currently available immunoassays

scientific article

Using molecular similarity to highlight the challenges of routine immunoassay-based drug of abuse/toxicology screening in emergency medicine

scientific article

Validating new tuberculosis computational models with public whole cell screening aerobic activity datasets

scientific article

Vandetanib Blocks the Cytokine Storm in SARS-CoV-2-Infected Mice

scientific article published in 2022

When pharmaceutical companies publish large datasets: an abundance of riches or fool's gold? ⬇️

scientific article published on August 21, 2010

Why Open Drug Discovery Needs Four Simple Rules for Licensing Data and Models

Why Wait? The Case for Treating Tuberculosis with Inhaled Drugs

scientific article published on 24 October 2019

Why open drug discovery needs four simple rules for licensing data and models

scientific article

Why we should be vigilant: drug cytotoxicity observed with in vitro transporter inhibition studies

scientific article

α7-Nicotinic acetylcholine receptor inhibition by indinavir: implications for cognitive dysfunction in treated HIV disease.

scientific article published on 29 March 2017

Paulina is supported by:

About Paulina

Help