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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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Conserved Water Networks Identification for Drug Design Using Density Clustering Approaches on Positional and Orientational Data

Journal of chemical information and modeling, 2022-12, Vol.62 (23), p.6105-6117

2022

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The Magic of Crystal Structure-Based Inhibitor Optimization: Development of a Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity

Journal of medicinal chemistry, 2018-01, Vol.61 (1), p.119-139

2018

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Identification of Conserved Water Sites in Protein Structures for Drug Design

Journal of chemical information and modeling, 2017-12, Vol.57 (12), p.3094-3103

2017

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Synthesis and structure–activity relationship study of novel quinazolinone-based inhibitors of MurA

Bioorganic & medicinal chemistry letters, 2017-08, Vol.27 (15), p.3529-3533

2017

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ProBiS H2O MD Approach for Identification of Conserved Water Sites in Protein Structures for Drug Design

ACS medicinal chemistry letters, 2020-05, Vol.11 (5), p.877-882

2020

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Prioritisation of Compounds for 3CLpro Inhibitor Development on SARS-CoV-2 Variants

Molecules (Basel, Switzerland), 2021-05, Vol.26 (10), p.3003

2021

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Application of Flow Photochemical Bromination in the Synthesis of a 5‑Bromomethylpyrimidine Precursor of Rosuvastatin: Improvement of Productivity and Product Purity

Organic process research & development, 2013-01, Vol.17 (1), p.145-151

2013

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Anthranilic Acid Inhibitors of Undecaprenyl Pyrophosphate Synthase (UppS), an Essential Enzyme for Bacterial Cell Wall Biosynthesis

Frontiers in microbiology, 2019-01, Vol.9, p.3322-3322

2019

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Machine Learning in Antibacterial Drug Design

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

2022

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Molecular Filters in Medicinal Chemistry

Encyclopedia (Basel, Switzerland), 2023-04, Vol.3 (2), p.501-511

2023

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Identification of Triazolopyrimidinyl Scaffold SARS-CoV-2 Papain-Like Protease (PL pro ) Inhibitor

Pharmaceutics, 2024-01, Vol.16 (2), p.169

2024

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Design and synthesis of amino-substituted N-arylpiperidinyl-based inhibitors of the (immuno)proteasome

Acta Pharmaceutica, 2023-09, Vol.73 (3), p.441-456

2023

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Chalcone derivatives: synthesis, in vitro and in vivo evaluation of their anti-anxiety, anti-depression and analgesic effects

Heliyon, 2019-03, Vol.5 (3), p.e01376-e01376, Article e01376

2019

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A Set of Experimentally Validated Decoys for the Human CC Chemokine Receptor 7 (CCR7) Obtained by Virtual Screening

Frontiers in pharmacology, 2022-03, Vol.13, p.855653-855653

2022

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Biological Evaluation of 8-Hydroxyquinolines as Multi-Target Directed Ligands for Treating Alzheimer’s Disease

Current Alzheimer research, 2019-01, Vol.16 (9), p.801-814

2019

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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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Towards discovery of inhibitors of the undecaprenyl-pyrophosphate phosphatase BacA by virtual high-throughput screening

Computational and structural biotechnology journal, 2022-01, Vol.20, p.2360-2371

2022

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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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Barley in the Production of Cereal-Based Products

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

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

Conserved Water Networks Identification for Drug Design Using Density Clustering Approaches on Positional and Orientational Data

The Magic of Crystal Structure-Based Inhibitor Optimization: Development of a Butyrylcholinesterase Inhibitor with Picomolar Affinity and in Vivo Activity

Identification of Conserved Water Sites in Protein Structures for Drug Design

Synthesis and structure–activity relationship study of novel quinazolinone-based inhibitors of MurA

ProBiS H2O MD Approach for Identification of Conserved Water Sites in Protein Structures for Drug Design

Prioritisation of Compounds for 3CLpro Inhibitor Development on SARS-CoV-2 Variants

Application of Flow Photochemical Bromination in the Synthesis of a 5‑Bromomethylpyrimidine Precursor of Rosuvastatin: Improvement of Productivity and Product Purity

Anthranilic Acid Inhibitors of Undecaprenyl Pyrophosphate Synthase (UppS), an Essential Enzyme for Bacterial Cell Wall Biosynthesis

Machine Learning in Antibacterial Drug Design

Molecular Filters in Medicinal Chemistry

Identification of Triazolopyrimidinyl Scaffold SARS-CoV-2 Papain-Like Protease (PL pro ) Inhibitor

Design and synthesis of amino-substituted N-arylpiperidinyl-based inhibitors of the (immuno)proteasome

Chalcone derivatives: synthesis, in vitro and in vivo evaluation of their anti-anxiety, anti-depression and analgesic effects

A Set of Experimentally Validated Decoys for the Human CC Chemokine Receptor 7 (CCR7) Obtained by Virtual Screening

Biological Evaluation of 8-Hydroxyquinolines as Multi-Target Directed Ligands for Treating Alzheimer’s Disease

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

Towards discovery of inhibitors of the undecaprenyl-pyrophosphate phosphatase BacA by virtual high-throughput screening

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

Barley in the Production of Cereal-Based Products

Neuropilin (NRPs) Related Pathological Conditions and Their Modulators

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