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Machine Learning in Antibacterial Drug Design

Frontiers in pharmacology, 2022-05, Vol.13, p.864412

2022

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Ensemble Docking Coupled to Linear Interaction Energy Calculations for Identification of Coronavirus Main Protease (3CL pro ) Non-Covalent Small-Molecule Inhibitors

Molecules (Basel, Switzerland), 2020-12, Vol.25 (24), p.5808

2020

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Comparative Analyses of Medicinal Chemistry and Cheminformatics Filters with Accessible Implementation in Konstanz Information Miner (KNIME)

International journal of molecular sciences, 2022-05, Vol.23 (10), p.5727

2022

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Naive Prediction of Protein Backbone Phi and Psi Dihedral Angles Using Deep Learning

Molecules (Basel, Switzerland), 2023-10, Vol.28 (20), p.7046

2023

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Potential Novel Thioether-Amide or Guanidine-Linker Class of SARS-CoV-2 Virus RNA-Dependent RNA Polymerase Inhibitors Identified by High-Throughput Virtual Screening Coupled to Free-Energy Calculations

International journal of molecular sciences, 2021-10, Vol.22 (20), p.11143

2021

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Commercial SARS-CoV-2 Targeted, Protease Inhibitor Focused and Protein-Protein Interaction Inhibitor Focused Molecular Libraries for Virtual Screening and Drug Design

International journal of molecular sciences, 2021-12, Vol.23 (1), p.393

2021

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Novel Small-Molecule Inhibitors of the SARS-CoV-2 Spike Protein Binding to Neuropilin 1

Pharmaceuticals (Basel, Switzerland), 2022-01, Vol.15 (2), p.165

2022

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Neuropilin (NRPs) Related Pathological Conditions and Their Modulators

International journal of molecular sciences, 2022-08, Vol.23 (15), p.8402

2022

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Antibacterial and β‐Lactamase Inhibitory Activity of Monocyclic β‐Lactams

Medicinal research reviews, 2018-03, Vol.38 (2), p.426-503

2018

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Reaching toward underexplored targets in antibacterial drug design

Drug development research, 2019-02, Vol.80 (1), p.6-10

2019

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Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease

Chemical communications (Cambridge, England), 2019-03, Vol.55 (26), p.3765-3768

2019

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Design of Tetra-Peptide Ligands of Antibody Fc Regions Using In Silico Combinatorial Library Screening

Pharmaceuticals (Basel, Switzerland), 2023-08, Vol.16 (8), p.1170

2023

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Multi-target-directed ligands for treating Alzheimer's disease: Butyrylcholinesterase inhibitors displaying antioxidant and neuroprotective activities

European journal of medicinal chemistry, 2018-08, Vol.156, p.598-617

2018

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Recent Advances in the Development of Undecaprenyl Pyrophosphate Synthase Inhibitors as Potential Antibacterials

Current medicinal chemistry, 2016-02, Vol.23 (5), p.464-482

2016

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Isoform selective voltage-gated sodium channel modulators and the therapy of pain

Current medicinal chemistry, 2014-01, Vol.21 (2), p.164-186

2014

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Mechanistic Insights of Polyphenolic Compounds from Rosemary Bound to Their Protein Targets Obtained by Molecular Dynamics Simulations and Free-Energy Calculations

Foods, 2023-01, Vol.12 (2), p.408

2023

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Repurposing of Drugs for SARS-CoV-2 Using Inverse Docking Fingerprints

Frontiers in chemistry, 2021-12, Vol.9, p.757826-757826

2021

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N-alkylpiperidine carbamates as potential anti-Alzheimer’s agents

European journal of medicinal chemistry, 2020-07, Vol.197, p.112282-112282, Article 112282

2020

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Identifying Metal Binding Sites in Proteins Using Homologous Structures, the MADE Approach

Journal of chemical information and modeling, 2023-08, Vol.63 (16), p.5204-5219

2023

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Three-component one-pot synthetic route to 2-amino-5-alkylidene-thiazol-4-ones

Tetrahedron, 2009-01, Vol.65 (1), p.344-350

2009

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α‐Unsaturated 3‐Amino‐1‐carboxymethyl‐β‐lactams as Bacterial PBP Inhibitors: Synthesis and Biochemical Assessment

Chemistry : a European journal, 2019-12, Vol.25 (70), p.16128-16140

2019

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The Effect of the Ala16Val Mutation on the Secondary Structure of the Manganese Superoxide Dismutase Mitochondrial Targeting Sequence

Antioxidants, 2022-11, Vol.11 (12), p.2348

2022

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Synthesis and Cholinesterase Inhibitory Activity of Selected Indole-Based Compounds

Acta chimica Slovenica, 2023-11, Vol.70 (4), p.545-559

2023

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Linker-switch approach towards new ATP binding site inhibitors of DNA gyrase B

European journal of medicinal chemistry, 2017-01, Vol.125, p.500-514

2017

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Barley in the Production of Cereal-Based Products

Plants (Basel), 2022-12, Vol.11 (24), p.3519

2022

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Machine Learning in Antibacterial Drug Design

Ensemble Docking Coupled to Linear Interaction Energy Calculations for Identification of Coronavirus Main Protease (3CL pro ) Non-Covalent Small-Molecule Inhibitors

Comparative Analyses of Medicinal Chemistry and Cheminformatics Filters with Accessible Implementation in Konstanz Information Miner (KNIME)

Naive Prediction of Protein Backbone Phi and Psi Dihedral Angles Using Deep Learning

Potential Novel Thioether-Amide or Guanidine-Linker Class of SARS-CoV-2 Virus RNA-Dependent RNA Polymerase Inhibitors Identified by High-Throughput Virtual Screening Coupled to Free-Energy Calculations

Commercial SARS-CoV-2 Targeted, Protease Inhibitor Focused and Protein-Protein Interaction Inhibitor Focused Molecular Libraries for Virtual Screening and Drug Design

Novel Small-Molecule Inhibitors of the SARS-CoV-2 Spike Protein Binding to Neuropilin 1

Neuropilin (NRPs) Related Pathological Conditions and Their Modulators

Antibacterial and β‐Lactamase Inhibitory Activity of Monocyclic β‐Lactams

Reaching toward underexplored targets in antibacterial drug design

Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease

Design of Tetra-Peptide Ligands of Antibody Fc Regions Using In Silico Combinatorial Library Screening

Multi-target-directed ligands for treating Alzheimer's disease: Butyrylcholinesterase inhibitors displaying antioxidant and neuroprotective activities

Recent Advances in the Development of Undecaprenyl Pyrophosphate Synthase Inhibitors as Potential Antibacterials

Isoform selective voltage-gated sodium channel modulators and the therapy of pain

Mechanistic Insights of Polyphenolic Compounds from Rosemary Bound to Their Protein Targets Obtained by Molecular Dynamics Simulations and Free-Energy Calculations

Repurposing of Drugs for SARS-CoV-2 Using Inverse Docking Fingerprints

N-alkylpiperidine carbamates as potential anti-Alzheimer’s agents

Identifying Metal Binding Sites in Proteins Using Homologous Structures, the MADE Approach

Three-component one-pot synthetic route to 2-amino-5-alkylidene-thiazol-4-ones

α‐Unsaturated 3‐Amino‐1‐carboxymethyl‐β‐lactams as Bacterial PBP Inhibitors: Synthesis and Biochemical Assessment

The Effect of the Ala16Val Mutation on the Secondary Structure of the Manganese Superoxide Dismutase Mitochondrial Targeting Sequence

Synthesis and Cholinesterase Inhibitory Activity of Selected Indole-Based Compounds

Linker-switch approach towards new ATP binding site inhibitors of DNA gyrase B

Barley in the Production of Cereal-Based Products

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