Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

• AI-driven discovery of antiretroviral drug bictegravir and etravirine as inhibitors against monkeypox and related poxviruses

  2025 Communications Biology article Immunology and Microbiology Poxvirus research and outbreaks Open access

  6

  citations
• Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease

  2023 Journal of Chemical Information and Modeling article Materials Science Enzyme Structure and Function Open access

  14

  citations
• Development of an Affinity-Based Probe to Profile Endogenous Human Adenosine A 3 Receptor Expression

  2023 Journal of Medicinal Chemistry article Biochemistry, Genetics and Molecular Biology Adenosine and Purinergic Signaling Open access

  6

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• Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease

  2023 ChemRxiv preprint Medicine SARS-CoV-2 and COVID-19 Research Open access

  2

  citations
• Innovative Non-PrP-Targeted Drug Strategy Designed to Enhance Prion Clearance

  2022 Journal of Medicinal Chemistry article Biochemistry, Genetics and Molecular Biology Prion Diseases and Protein Misfolding Open access

  18

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• Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution

  2022 Frontiers in Cell and Developmental Biology article Computer Science Computational Drug Discovery Methods Open access

  6

  citations
• Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors

  2021 Journal of Chemical Theory and Computation article Computer Science Computational Drug Discovery Methods Open access

  28

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• Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of Imipenemase-Type Metallo-β-Lactamases

  2021 Journal of Medicinal Chemistry article Biochemistry, Genetics and Molecular Biology Antibiotic Resistance in Bacteria Open access cited by 1 patent

  31

  citations
• An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADP-ribosylation hydrolases inhibitors

  2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  1

  citations
• Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

  2021 Molecules article Computer Science Computational Drug Discovery Methods Open access

  21

  citations
• A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics

  2020 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

  5

  citations
• Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of IMP Type Metallo-β-Lactamases

  2020 ChemRxiv preprint Biochemistry, Genetics and Molecular Biology Antibiotic Resistance in Bacteria Open access

  0

  citations
• Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of IMP Type Metallo-β-Lactamases

  2020 ChemRxiv preprint Biochemistry, Genetics and Molecular Biology Antibiotic Resistance in Bacteria Open access

  0

  citations
• Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation

  2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods cited by 4 patents

  88

  citations

14 results