Alexandre Borrel

Works (5)

Updated: July 23rd, 2023 21:14

2021 journal article

Cheminformatics Analysis of Fluoroquinolones and Their Inhibition Potency Against Four Pathogens

MOLECULAR INFORMATICS, 40(5).

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
UN Sustainable Development Goal Categories
3. Good Health and Well-being (Web of Science; OpenAlex)
Source: Web Of Science
Added: December 21, 2020

2020 journal article

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 60(7), 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
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 Goal Categories
3. Good Health and Well-being (Web of Science; OpenAlex)
Sources: Web Of Science, ORCID
Added: August 24, 2020

2018 journal article

Exploring drug space with ChemMaps.com

BIOINFORMATICS, 34(21), 3773–3775.

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

MeSH headings : Computational Biology; Databases, Pharmaceutical; Molecular Structure; Software; Web Browser
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 Goal Categories
Source: Web Of Science
Added: December 3, 2018

2017 journal article

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

BIOINFORMATICS, 33(23), 3816–3818.

By: A. Borrel n & D. Fourches n

MeSH headings : Computational Biology / methods; Models, Molecular; Molecular Conformation; Software; Virtual Reality
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 Goal Categories
Source: Web Of Science
Added: August 6, 2018

2017 journal article

Structural Isosteres of Phosphate Groups in the Protein Data Bank

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57(3), 499–516.

By: Y. Zhang, A. Borrel*, L. Ghemtio, L. Regad *, G. Gennas, 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
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 Goal Categories
Source: Web Of Science
Added: August 6, 2018

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