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In silico methods to address polypharmacology: current status, applications and future perspectives

Drug discovery today, 2016-02, Vol.21 (2), p.288-298

2016

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Targeting SARS-CoV‑2 Proteases and Polymerase for COVID-19 Treatment: State of the Art and Future Opportunities

Journal of medicinal chemistry, 2022-02, Vol.65 (4), p.2716-2746

2022

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Small Molecule Drugs and Targeted Therapy for Melanoma: Current Strategies and Future Directions

Current medicinal chemistry, 2017-06, Vol.24 (21), p.2312

2017

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SARS-CoV-2 Entry Inhibitors: Small Molecules and Peptides Targeting Virus or Host Cells

International journal of molecular sciences, 2020-08, Vol.21 (16), p.5707

2020

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In Silico Drug Design and Discovery: Big Data for Small Molecule Design

Biomolecules (Basel, Switzerland), 2022-12, Vol.13 (1), p.44

2022

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Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations

International journal of molecular sciences, 2020-07, Vol.21 (15), p.5346

2020

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Structural basis for PPAR partial or full activation revealed by a novel ligand binding mode

Scientific reports, 2016-10, Vol.6 (1), p.34792-34792, Article 34792

2016

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“Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool

Journal of cheminformatics, 2021-07, Vol.13 (1), p.54-54, Article 54

2021

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Deep generative models in the quest for anticancer drugs: ways forward

Frontiers in drug discovery, 2024-02, Vol.4

2024

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New avenues in artificial-intelligence-assisted drug discovery

Drug discovery today, 2023-04, Vol.28 (4), p.103516-103516, Article 103516

2023

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Impairment of Nucleolin Activity and Phosphorylation by a Trachylobane Diterpene from Psiadia punctulata in Cancer Cells

International journal of molecular sciences, 2022-09, Vol.23 (19), p.11390

2022

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Editorial: Recent trends in anti-cancer drug discovery by in silico methods

Frontiers in drug discovery, 2024-05, Vol.4

2024

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Chiral phenoxyacetic acid analogues inhibit colon cancer cell proliferation acting as PPARγ partial agonists

Scientific reports, 2019-04, Vol.9 (1), p.5434-5434, Article 5434

2019

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APP Maturation and Intracellular Localization Are Controlled by a Specific Inhibitor of 37/67 kDa Laminin-1 Receptor in Neuronal Cells

International journal of molecular sciences, 2020-03, Vol.21 (5), p.1738

2020

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Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein

International journal of molecular sciences, 2021-05, Vol.22 (11), p.5464

2021

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“DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

Journal of cheminformatics, 2024-02, Vol.16 (1), p.21-21, Article 21

2024

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Novel Reversible Inhibitors of Xanthine Oxidase Targeting the Active Site of the Enzyme

Antioxidants, 2023-03, Vol.12 (4), p.825

2023

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Binding Mode Exploration of B1 Receptor Antagonists' by the Use of Molecular Dynamics and Docking Simulation-How Different Target Engagement Can Determine Different Biological Effects

International journal of molecular sciences, 2020-10, Vol.21 (20), p.7677

2020

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In Silico Identification of Novel Inhibitors Targeting the Homodimeric Interface of Superoxide Dismutase from the Dental Pathogen Streptococcus mutans

Antioxidants, 2022-04, Vol.11 (4), p.785

2022

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Recent advances in developing PCSK9 inhibitors for lipid-lowering therapy

Future medicinal chemistry, 2019-03, Vol.11 (5), p.423-441

2019

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Identification of selective 5-LOX and FLAP inhibitors as novel anti-inflammatory agents by ligand-based virtual screening

European journal of medicinal chemistry, 2024-01, Vol.263, p.115932-115932, Article 115932

2024

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Selective PPARγ modulators for Type 2 diabetes treatment: how far have we come and what does the future hold?

Future medicinal chemistry, 2018-04, Vol.10 (7), p.703-705

2018

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Exploring Structural Relationships between Bioactive and Commercial Chemical Space and Developing Target Hypotheses for Compound Acquisition

ACS omega, 2017-11, Vol.2 (11), p.7760-7766

2017

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Antitumor agents 7. Synthesis, antiproliferative activity and molecular modeling of new l-lysine-conjugated pyridophenoxazinones as potent DNA-binding ligands and topoisomerase IIα inhibitors

European journal of medicinal chemistry, 2020-02, Vol.187, p.111960, Article 111960

2020

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Easy access to α-ketoamides as SARS-CoV-2 and MERS Mpro inhibitors via the PADAM oxidation route

European journal of medicinal chemistry, 2022-12, Vol.244, p.114853-114853, Article 114853

2022

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In silico methods to address polypharmacology: current status, applications and future perspectives

Targeting SARS-CoV‑2 Proteases and Polymerase for COVID-19 Treatment: State of the Art and Future Opportunities

Small Molecule Drugs and Targeted Therapy for Melanoma: Current Strategies and Future Directions

SARS-CoV-2 Entry Inhibitors: Small Molecules and Peptides Targeting Virus or Host Cells

In Silico Drug Design and Discovery: Big Data for Small Molecule Design

Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations

Structural basis for PPAR partial or full activation revealed by a novel ligand binding mode

“Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool

Deep generative models in the quest for anticancer drugs: ways forward

New avenues in artificial-intelligence-assisted drug discovery

Impairment of Nucleolin Activity and Phosphorylation by a Trachylobane Diterpene from Psiadia punctulata in Cancer Cells

Editorial: Recent trends in anti-cancer drug discovery by in silico methods

Chiral phenoxyacetic acid analogues inhibit colon cancer cell proliferation acting as PPARγ partial agonists

APP Maturation and Intracellular Localization Are Controlled by a Specific Inhibitor of 37/67 kDa Laminin-1 Receptor in Neuronal Cells

Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein

“DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

Novel Reversible Inhibitors of Xanthine Oxidase Targeting the Active Site of the Enzyme

Binding Mode Exploration of B1 Receptor Antagonists' by the Use of Molecular Dynamics and Docking Simulation-How Different Target Engagement Can Determine Different Biological Effects

In Silico Identification of Novel Inhibitors Targeting the Homodimeric Interface of Superoxide Dismutase from the Dental Pathogen Streptococcus mutans

Recent advances in developing PCSK9 inhibitors for lipid-lowering therapy

Identification of selective 5-LOX and FLAP inhibitors as novel anti-inflammatory agents by ligand-based virtual screening

Selective PPARγ modulators for Type 2 diabetes treatment: how far have we come and what does the future hold?

Exploring Structural Relationships between Bioactive and Commercial Chemical Space and Developing Target Hypotheses for Compound Acquisition

Antitumor agents 7. Synthesis, antiproliferative activity and molecular modeling of new l-lysine-conjugated pyridophenoxazinones as potent DNA-binding ligands and topoisomerase IIα inhibitors

Easy access to α-ketoamides as SARS-CoV-2 and MERS Mpro inhibitors via the PADAM oxidation route

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