Publications (43) VINCENT BLAY ROGER publications

2024

  1. AutoDock-SS: AutoDock for Multiconformational Ligand-Based Virtual Screening

    Journal of Chemical Information and Modeling, Vol. 64, Núm. 9, pp. 3779-3789

  2. Enhancing Glucose Biosensing with Graphene Oxide and Ferrocene-Modified Linear Poly(ethylenimine)

    Biosensors, Vol. 14, Núm. 4

  3. Exploring Tau Fibril-Disaggregating and Antioxidating Molecules Binding to Membrane-Bound Amyloid Oligomers Using Machine Learning-Enhanced Docking and Molecular Dynamics

    Molecules (Basel, Switzerland), Vol. 29, Núm. 12

  4. Natural hydrogen in the energy transition: Fundamentals, promise, and enigmas

    Renewable and Sustainable Energy Reviews, Vol. 189

  5. Strategies to boost antibody selectivity in oncology

    Trends in Pharmacological Sciences, Vol. 45, Núm. 12, pp. 1135-1149

  6. Structural and biochemical basis for regiospecificity of the flavonoid glycosyltransferase UGT95A1

    Journal of Biological Chemistry, Vol. 300, Núm. 9

2023

  1. Co-deposition of Graphene Oxide and Silver Nanoparticles for the Voltammetric Sensing of Chlorpheniramine

    Electrocatalysis, Vol. 14, Núm. 4, pp. 648-658

  2. From intuition to AI: evolution of small molecule representations in drug discovery

    Briefings in bioinformatics, Vol. 25, Núm. 1

  3. Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings

    Journal of Enzyme Inhibition and Medicinal Chemistry, Vol. 38, Núm. 1, pp. 24-35

  4. SCORCH: Improving structure-based virtual screening with machine learning classifiers, data augmentation, and uncertainty estimation

    Journal of Advanced Research, Vol. 46, pp. 135-147

2022

  1. A facile method for generating polypyrrole microcapsules and their application in electrochemical sensing

    Microchimica Acta, Vol. 189, Núm. 11

  2. Combining DELs and machine learning for toxicology prediction

    Drug Discovery Today, Vol. 27, Núm. 11

  3. Comparison of ATP-binding pockets and discovery of homologous recombination inhibitors

    Bioorganic and Medicinal Chemistry, Vol. 70

  4. Electrodeposition of Cobalt Oxides on Carbon Nanotubes for Sensitive Bromhexine Sensing

    Molecules, Vol. 27, Núm. 13

  5. Evidence of new Ni-O-K catalytic sites with superior stability for methane dry reforming

    Applied Catalysis B: Environmental, Vol. 307

  6. Experimental and in Silico Analysis of TEM β-Lactamase Adaptive Evolution

    ACS Infectious Diseases, Vol. 8, Núm. 12, pp. 2451-2463

  7. MACAW: An Accessible Tool for Molecular Embedding and Inverse Molecular Design

    Journal of Chemical Information and Modeling, Vol. 62, Núm. 15, pp. 3551-3564

  8. Sensing Materials: Enzymes and Aptamers

    Encyclopedia of Sensors and Biosensors: Volume 1-4, First Edition (Elsevier), pp. 413-434

  9. Wiring Xanthine Oxidase Using an Osmium-Complex-Modified Polymer for Application in Biosensing.

    ChemElectroChem, Vol. 9, Núm. 11

2021

  1. Bio-inspired Ni dinuclear complexes as heterogeneous catalysts for hydrogen evolution

    Chemical Engineering Journal, Vol. 420