Alexandre Borrel

Works (5)

Updated: July 23rd, 2023 21:14

2020 article

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

Zin, P. P. K., Borrel, A., & Fourches, D. (2020, July 5). Journal of Chemical Information and Modeling, Vol. 60, pp. 3342–3360.

By: P. Zin n , A. Borrel n & D. Fourches n

MeSH headings : Benchmarking; Imatinib Mesylate / pharmacology; Molecular Docking Simulation; Quantitative Structure-Activity Relationship; Reproducibility of Results
topics (OpenAlex): Click Chemistry and Applications; Computational Drug Discovery Methods; Chronic Myeloid Leukemia Treatments
TL;DR: This work employed molecular docking and molecular dynamics on a large series of Imatinib derivatives and developed an ensemble of QSAR models relying on deep neural nets (DNN) and hybrid sets of 2D/3D/MD descriptors in order to predict the binding affinity and inhibition potencies of those compounds. (via Semantic Scholar)
UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
3. Good Health and Well-being (Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 24, 2020

2020 article

Cheminformatics Analysis of Fluoroquinolones and their Inhibition Potency Against Four Pathogens

Borrel, A., Melander, C., & Fourches, D. (2020, November 30). Molecular Informatics.

By: A. Borrel n, C. Melander* & D. Fourches n

MeSH headings : Anti-Bacterial Agents / chemistry; Anti-Bacterial Agents / pharmacology; Bacteria / drug effects; Cheminformatics; Drug Discovery; Escherichia coli / drug effects; Fluoroquinolones / chemistry; Fluoroquinolones / pharmacology; Microbial Sensitivity Tests; Pseudomonas aeruginosa / drug effects; Quantitative Structure-Activity Relationship; Staphylococcus aureus / drug effects; Streptococcus pneumoniae / drug effects
topics (OpenAlex): Computational Drug Discovery Methods; Tuberculosis Research and Epidemiology; Antibiotic Resistance in Bacteria; Analytical Chemistry and Chromatography; Antibiotics Pharmacokinetics and Efficacy
UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
3. Good Health and Well-being (Web of Science; OpenAlex)
Source: Web Of Science
Added: December 21, 2020

2018 article

Exploring drug space with ChemMaps.com

Borrel, A., Kleinstreuer, N. C., & Fourches, D. (2018, May 18). Bioinformatics.

By: A. Borrel n, N. Kleinstreuer * & D. Fourches n

MeSH headings : Computational Biology; Databases, Pharmaceutical; Molecular Structure; Software; Web Browser
topics (OpenAlex): Computational Drug Discovery Methods; Analytical Chemistry and Chromatography; Metabolomics and Mass Spectrometry Studies
TL;DR: This work developed the ChemMaps.com webserver to easily browse, navigate and mine chemical space, which features more than 8000 approved, in development, and rejected drugs, as well as over 47 000 environmental chemicals. (via Semantic Scholar)
UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: December 3, 2018

2017 article

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

Borrel, A., & Fourches, D. (2017, August 1). Bioinformatics.

By: A. Borrel n & D. Fourches n

MeSH headings : Computational Biology / methods; Models, Molecular; Molecular Conformation; Software; Virtual Reality
topics (OpenAlex): Biomedical and Engineering Education; Augmented Reality Applications; Genetics, Bioinformatics, and Biomedical Research
TL;DR: The RealityConvert software tool and associated website are presented, which allow users to easily convert molecular objects to high quality 3D models directly compatible for AR and VR applications. (via Semantic Scholar)
UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

2017 article

Structural Isosteres of Phosphate Groups in the Protein Data Bank

Zhang, Y., Borrel, A., Ghemtio, L., Regad, L., Gennäs, G. B., Camproux, A.-C., … Xhaard, H. (2017, February 24). Journal of Chemical Information and Modeling.

By: Y. Zhang, A. Borrel*, L. Ghemtio, L. Regad *, G. Gennäs, A. Camproux *, J. Yli-Kauhaluoma, H. Xhaard

MeSH headings : Binding Sites; Cell Membrane / metabolism; Databases, Protein; Humans; Hydrophobic and Hydrophilic Interactions; Ligands; Models, Molecular; Phosphates / chemistry; Phosphates / metabolism; Protein Conformation
topics (OpenAlex): Protein Structure and Dynamics; Enzyme Structure and Function; Chemical Synthesis and Analysis
TL;DR: A computational workflow to mine the Protein Data Bank for isosteric replacements that exist in different binding site environments but have not necessarily been identified and exploited in compound design found unexpected replacements that do not conserve charge or polarity. (via Semantic Scholar)
UN Sustainable Development Goals Color Wheel
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: August 6, 2018

Citation Index includes data from a number of different sources. If you have questions about the sources of data in the Citation Index or need a set of data which is free to re-distribute, please contact us.

Certain data included herein are derived from the Web of Science© and InCites© (2026) of Clarivate Analytics. All rights reserved. You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.