Denis Fourches

发表

Identification of Putative Skin Sensitizers Using QSAR Models

A. Tropsha, Vinicius M. Alves, E. Muratov, 2014 .

Activity prediction and identification of mis‐annotated chemical compounds using extreme descriptors

James Stephen Marron, Jan Hannig, Denis Fourches, 2016 .

11th German Conference on Chemoinformatics (GCC 2015)

Timothy Clark, Jonathan W. Essex, Peter Kolb, 2016, Journal of Cheminformatics.

Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT

Denis Fourches, Xinhao Li, 2020, Journal of Cheminformatics.

Fishing out the signal in polypharmacological high-throughput screening data using novel navigator cheminformatics software

Alexander Tropsha, Denis Fourches, 2014, Journal of Cheminformatics.

Quantitative Nanostructure–Activity Relationships: Methods, Case Studies, and Perspectives

Denis Fourches, Ryan Lougee, Ryan R. Lougee, 2017 .

QSAR without borders.

Artem Cherkasov, Tudor I. Oprea, Jürgen Bajorath, 2020, Chemical Society reviews.

Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation

Alexander Tropsha, Denis Fourches, Eugene N. Muratov, 2016, J. Chem. Inf. Model..

Chemistry-wide association studies (CWAS) to determine joint toxicity effects of co-occurring chemical features

Alexander Tropsha, Denis Fourches, Alexander Sedykh, 2014, Journal of Cheminformatics.

"In Silico" Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests

Dan C. Fara, Alexandre Varnek, Alan R. Katritzky, 2004, J. Chem. Inf. Model..

Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds.

Alexander Tropsha, Denis Fourches, Nicole Kleinstreuer, 2015, Toxicology and applied pharmacology.

Cheminformatics-aided pharmacovigilance: application to Stevens-Johnson Syndrome

Ivan Rusyn, G. Niklas Norén, I. Ralph Edwards, 2015, J. Am. Medical Informatics Assoc..

Reaction: Molecular Modeling for Novel Antibacterials

Denis Fourches, 2017 .

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

Igor V. Tetko, Hao Zhu, Artem Cherkasov, 2008, J. Chem. Inf. Model..

Adverse drug reactions triggered by the common HLA-B*57:01 variant: virtual screening of DrugBank using 3D molecular docking

Denis Fourches, George Van Den Driessche, D. Fourches, 2018, Journal of Cheminformatics.

SIME: synthetic insight-based macrolide enumerator to generate the V1B library of 1 billion macrolides

Denis Fourches, Gavin J. Williams, Phyo Phyo Kyaw Zin, 2020, Journal of Cheminformatics.

Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices

Denis Fourches, Alex Tropsha, 2009 .

Data Set Modelability by QSAR

Alexander Golbraikh, Alexander Tropsha, Denis Fourches, 2014, J. Chem. Inf. Model..

HTS navigator: freely accessible cheminformatics software for analyzing high-throughput screening data

Maria F. Sassano, Bryan L. Roth, Alexander Tropsha, 2014, Bioinform..

Identifying individual risk rare variants using protein structure-guided local tests (POINT)

Wenbin Lu, Alison A. Motsinger-Reif, Denis Fourches, 2018, bioRxiv.

Exploring quantitative nanostructure-activity relationships (QNAR) modeling as a tool for predicting biological effects of manufactured nanoparticles.

Alexander Tropsha, Denis Fourches, Dongqiuye Pu, 2011, Combinatorial chemistry & high throughput screening.

Student-Guided Three-Dimensional Printing Activity in Large Lecture Courses: A Practical Guideline

Denis Fourches, Jeremiah Feducia, D. Fourches, 2018, Journal of Chemical Education.

Pred‐hERG: A Novel web‐Accessible Computational Tool for Predicting Cardiac Toxicity

Alexander Tropsha, Denis Fourches, Eugene Muratov, 2015, Molecular informatics.

Tuning HERG out: antitarget QSAR models for drug development.

Alexander Tropsha, Denis Fourches, Eugene Muratov, 2014, Current topics in medicinal chemistry.

Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds

Gavin Williams, Denis Fourches, Gavin J. Williams, 2018, Journal of Cheminformatics.

Alarms about structural alerts.

Vinicius M. Alves, Denis Fourches, Alexander Tropsha, 2016, Green chemistry : an international journal and green chemistry resource : GC.

4D- quantitative structure–activity relationship modeling: making a comeback

Denis Fourches, Jeremy R. Ash, Jeremy Ash, 2019, Expert opinion on drug discovery.

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Igor V. Tetko, Artem Cherkasov, Klaus-Robert Müller, 2010, J. Chem. Inf. Model..

Chemistry-Wide Association Studies (CWAS): A Novel Framework for Identifying and Interpreting Structure-Activity Relationships

Alexander Tropsha, Denis Fourches, Ivan Rusyn, 2018, J. Chem. Inf. Model..

Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

Alexandre Varnek, Frank Hoonakker, Denis Fourches, 2005, J. Comput. Aided Mol. Des..

Structural-based connectivity and omic phenotype evaluations (SCOPE): a cheminformatics toolbox for investigating lipidomic changes in complex systems.

David M. Reif, Denis Fourches, Jeremy R. Ash, 2020, The Analyst.

Computational Tools for ADMET Profiling

Antony J. Williams, Imran Shah, Denis Fourches, 2018 .

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

Alexander Tropsha, Denis Fourches, Eugene N. Muratov, 2010, J. Chem. Inf. Model..

Target-Specific Native/Decoy Pose Classifier Improves the Accuracy of Ligand Ranking in the CSAR 2013 Benchmark

Alexander Tropsha, Denis Fourches, Regina Politi, 2015, J. Chem. Inf. Model..

Adverse drug reactions triggered by the common HLA-B*57:01 variant: a molecular docking study

Denis Fourches, George Van Den Driessche, D. Fourches, 2017, Journal of Cheminformatics.

Curation of chemogenomics data.

Alexander Tropsha, Denis Fourches, Eugene Muratov, 2015, Nature chemical biology.

Identifying individual risk rare variants using protein structure guided local tests (POINT)

Jung-Ying Tzeng, Wenbin Lu, Alison A. Motsinger-Reif, 2019, PLoS Comput. Biol..

Cheminformatics: At the Crossroad of Eras

Denis Fourches, D. Fourches, 2014 .

Predicting Binding Affinity of CSAR Ligands Using Both Structure-Based and Ligand-Based Approaches

Feng Ding, Nikolay V. Dokholyan, Alexander Tropsha, 2013, J. Chem. Inf. Model..

Benchmarking 2D/3D/MD-QSAR Models for Imatinib Derivatives: How Far Can We Predict?

Denis Fourches, Phyo Phyo Kyaw Zin, Alexandre Borrel, 2020, J. Chem. Inf. Model..

RealityConvert: a tool for preparing 3D models of biochemical structures for augmented and virtual reality

Denis Fourches, Alexandre Borrel, D. Fourches, 2017, Bioinform..

Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection

Igor V. Tetko, Hao Zhu, Alexandre Varnek, 2008, J. Chem. Inf. Model..

HLA‐Mediated Adverse Drug Reactions: Challenges and Opportunities for Predictive Molecular Modeling

Denis Fourches, George Van Den Driessche, 2018 .

Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening

Julie Clark, Alexander Golbraikh, Hao Zhu, 2013, J. Chem. Inf. Model..

Cheminformatics approach to exploring and modeling trait-associated metabolite profiles

Denis Fourches, Jeremy R. Ash, Daniel Rotroff, 2019, Journal of Cheminformatics.

Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores

Igor V. Tetko, Nicolas Lachiche, Frank Hoonakker, 2006, J. Chem. Inf. Model..

Exploring drug space with ChemMaps.com

Denis Fourches, Alexandre Borrel, Nicole C. Kleinstreuer, 2018, Bioinform..

Hierarchical Quantitative Structure-Activity Relationship Modeling Approach for Integrating Binary, Multiclass, and Regression Models of Acute Oral Systemic Toxicity.

Denis Fourches, Nicole Kleinstreuer, Xinhao Li, 2020 .

SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

Denis Fourches, Xinhao Li, 2021, J. Chem. Inf. Model..

Computer-Assisted Decision Support for Student Admissions Based on Their Predicted Academic Performance

Alexander Tropsha, Denis Fourches, Eugene Muratov, 2017, American Journal of Pharmaceutical Education.

ehp CERAPP : Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016 .

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Ruili Huang, Scott Boyer, Xin Hu, 2020, Environmental health perspectives.

Drug Side Effect Profiles as Molecular Descriptors for Predictive Modeling of Target Bioactivity

Nancy C Baker, Alexander Tropsha, Denis Fourches, 2015, Molecular informatics.

Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT

Denis Fourches, Xinhao Li, D. Fourches, 2019, Journal of Cheminformatics.

QSPR Modeling of the AmIII/EuIII Separation Factor: How Far Can we Predict ?

Alexandre Varnek, Denis Fourches, Vitaly P. Solov'ev, 2007 .

Chemical basis of interactions between engineered nanoparticles and biological systems.

Alexander Tropsha, Denis Fourches, Guibin Jiang, 2014, Chemical reviews.

Using Graph Indices for the Analysis and Comparison of Chemical Datasets

Alexander Tropsha, Denis Fourches, A. Tropsha, 2013, Molecular informatics.

Short communication: cheminformatics analysis to identify predictors of antiviral drug penetration into the female genital tract.

Alexander Tropsha, Denis Fourches, Eugene Muratov, 2014, AIDS research and human retroviruses.

QSAR Modeling and Prediction of Drug-Drug Interactions.

Marc C. Nicklaus, Alexander Tropsha, Denis Fourches, 2016, Molecular pharmaceutics.

Predicting drug-induced hepatotoxicity using QSAR and toxicogenomics approaches.

Ivan Rusyn, Alexander Tropsha, Denis Fourches, 2011, Chemical research in toxicology.

Modelability Criteria: Statistical Characteristics Estimating Feasibility to Build Predictive QSAR Models for a Dataset

Inta Liepina, Alexander Golbraikh, Alexander Tropsha, 2014 .

Integrative chemical-biological read-across approach for chemical hazard classification.

Alexander Golbraikh, Ivan Rusyn, Alexander Tropsha, 2013, Chemical research in toxicology.

Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

Alexander Tropsha, Denis Fourches, Nicole Kleinstreuer, 2015, Toxicology and applied pharmacology.

Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories

Denis Fourches, Jeremy R. Ash, Jeremy Ash, 2017, J. Chem. Inf. Model..

QSAR models of human data can enrich or replace LLNA testing for human skin sensitization.

Alexander Tropsha, Denis Fourches, Nicole Kleinstreuer, 2016, Green chemistry : an international journal and green chemistry resource : GC.

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Ruili Huang, Igor V. Tetko, Eva Bay Wedebye, 2016, Environmental health perspectives.

Quantitative Nanostructure–Activity Relationships: From Unstructured Data to Predictive Models for Designing Nanomaterials with Controlled Properties

Alexander Tropsha, Denis Fourches, 2014 .

Combinatorial QSAR Modeling of Chemical Toxicants Tested Against Tetrahymena pyriformis.

Igor V. Tetko, Artem Cherkasov, Paola Gramatica, 2008 .

Expanding the scope of drug repurposing in pediatrics: the Children's Pharmacy Collaborative.

Alexander Tropsha, Denis Fourches, Sherif Farag, 2014, Drug discovery today.

Modeling liver-related adverse effects of drugs using knearest neighbor quantitative structure-activity relationship method.

Ivan Rusyn, Alexander Tropsha, Denis Fourches, 2010, Chemical research in toxicology.

Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.

Alexander Tropsha, Denis Fourches, J. Barnes, 2010, Chemical research in toxicology.