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Application of MM-PBSA Methods in Virtual Screening

Molecules (Basel, Switzerland), 2020-04, Vol.25 (8), p.1971

2020

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Recent Advances in In Silico Target Fishing

Molecules (Basel, Switzerland), 2021-08, Vol.26 (17), p.5124

2021

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Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA

Frontiers in chemistry, 2018-06, Vol.6, p.229-229

2018

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VenomPred: A Machine Learning Based Platform for Molecular Toxicity Predictions

International journal of molecular sciences, 2022-02, Vol.23 (4), p.2105

2022

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Three-Dimensional Interactions Analysis of the Anticancer Target c-Src Kinase with Its Inhibitors

Cancers, 2020-08, Vol.12 (8), p.2327

2020

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Sirtuin 1-Activating Compounds: Discovery of a Class of Thiazole-Based Derivatives

Molecules (Basel, Switzerland), 2022-10, Vol.27 (19), p.6535

2022

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Identification of New GSK3β Inhibitors through a Consensus Machine Learning-Based Virtual Screening

International journal of molecular sciences, 2023-12, Vol.24 (24), p.17233

2023

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Extensive Reliability Evaluation of Docking-Based Target-Fishing Strategies

International journal of molecular sciences, 2019-02, Vol.20 (5), p.1023

2019

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Watermelon: setup and validation of an in silico fragment-based approach

Journal of enzyme inhibition and medicinal chemistry, 2024-12, Vol.39 (1), p.2356179

2024

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The Extra-Virgin Olive Oil Polyphenols Oleocanthal and Oleacein Counteract Inflammation-Related Gene and miRNA Expression in Adipocytes by Attenuating NF-κB Activation

Nutrients, 2019-11, Vol.11 (12), p.2855

2019

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Mealworm (Tenebrio molitor): Potential and Challenges to Promote Circular Economy

Animals (Basel), 2021-08, Vol.11 (9), p.2568

2021

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An in silico toolbox for the prediction of the potential pathogenic effects of missense mutations in the dimeric region of hRPE65

Journal of enzyme inhibition and medicinal chemistry, 2023-12, Vol.38 (1), p.2162047-2162047

2023

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Resveratrol Analogues as Dual Inhibitors of Monoamine Oxidase B and Carbonic Anhydrase VII: A New Multi-Target Combination for Neurodegenerative Diseases?

Molecules (Basel, Switzerland), 2022-11, Vol.27 (22), p.7816

2022

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Machine Learning-Based Virtual Screening for the Identification of Cdk5 Inhibitors

International journal of molecular sciences, 2022-09, Vol.23 (18), p.10653

2022

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SMS121, a new inhibitor of CD36, impairs fatty acid uptake and viability of acute myeloid leukemia

Scientific reports, 2024-04, Vol.14 (1), p.9104-9104, Article 9104

2024

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Consensus Docking in Drug Discovery

Current bioactive compounds, 2020, Vol.16 (3), p.182-190

2020

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Targeting GLUT1 in acute myeloid leukemia to overcome cytarabine resistance

Haematologica (Roma), 2021-04, Vol.106 (4), p.1163-1166

2021

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Discovery of Novel µ-Opioid Receptor Inverse Agonist from a Combinatorial Library of Tetrapeptides through Structure-Based Virtual Screening

Molecules (Basel, Switzerland), 2019-10, Vol.24 (21), p.3872

2019

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Predicting potentially pathogenic effects of hRPE65 missense mutations: a computational strategy based on molecular dynamics simulations

Journal of enzyme inhibition and medicinal chemistry, 2022-12, Vol.37 (1), p.1765-1772

2022

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Identification of Human Dihydroorotate Dehydrogenase Inhibitor by a Pharmacophore-Based Virtual Screening Study

Molecules (Basel, Switzerland), 2022-06, Vol.27 (12), p.3660

2022

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Rhodanine derivatives as potent anti-HIV and anti-HSV microbicides

PloS one, 2018-06, Vol.13 (6), p.e0198478-e0198478

2018

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Identification of Novel Non-Nucleoside Inhibitors of Zika Virus NS5 Protein Targeting MTase Activity

International journal of molecular sciences, 2024-02, Vol.25 (4), p.2437

2024

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Computationally driven discovery of phenyl(piperazin-1-yl)methanone derivatives as reversible monoacylglycerol lipase (MAGL) inhibitors

Journal of enzyme inhibition and medicinal chemistry, 2019-01, Vol.34 (1), p.589-596

2019

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Novel broad spectrum virucidal molecules against enveloped viruses

PloS one, 2018-12, Vol.13 (12), p.e0208333-e0208333

2018

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Development of a cheminformatics platform for selectivity analyses of carbonic anhydrase inhibitors

Journal of enzyme inhibition and medicinal chemistry, 2020-01, Vol.35 (1), p.365-371

2020

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Application of MM-PBSA Methods in Virtual Screening

Recent Advances in In Silico Target Fishing

Conformational Sampling of Small Molecules With iCon: Performance Assessment in Comparison With OMEGA

VenomPred: A Machine Learning Based Platform for Molecular Toxicity Predictions

Three-Dimensional Interactions Analysis of the Anticancer Target c-Src Kinase with Its Inhibitors

Sirtuin 1-Activating Compounds: Discovery of a Class of Thiazole-Based Derivatives

Identification of New GSK3β Inhibitors through a Consensus Machine Learning-Based Virtual Screening

Extensive Reliability Evaluation of Docking-Based Target-Fishing Strategies

Watermelon: setup and validation of an in silico fragment-based approach

The Extra-Virgin Olive Oil Polyphenols Oleocanthal and Oleacein Counteract Inflammation-Related Gene and miRNA Expression in Adipocytes by Attenuating NF-κB Activation

Mealworm (Tenebrio molitor): Potential and Challenges to Promote Circular Economy

An in silico toolbox for the prediction of the potential pathogenic effects of missense mutations in the dimeric region of hRPE65

Resveratrol Analogues as Dual Inhibitors of Monoamine Oxidase B and Carbonic Anhydrase VII: A New Multi-Target Combination for Neurodegenerative Diseases?

Machine Learning-Based Virtual Screening for the Identification of Cdk5 Inhibitors

SMS121, a new inhibitor of CD36, impairs fatty acid uptake and viability of acute myeloid leukemia

Consensus Docking in Drug Discovery

Targeting GLUT1 in acute myeloid leukemia to overcome cytarabine resistance

Discovery of Novel µ-Opioid Receptor Inverse Agonist from a Combinatorial Library of Tetrapeptides through Structure-Based Virtual Screening

Predicting potentially pathogenic effects of hRPE65 missense mutations: a computational strategy based on molecular dynamics simulations

Identification of Human Dihydroorotate Dehydrogenase Inhibitor by a Pharmacophore-Based Virtual Screening Study

Rhodanine derivatives as potent anti-HIV and anti-HSV microbicides

Identification of Novel Non-Nucleoside Inhibitors of Zika Virus NS5 Protein Targeting MTase Activity

Computationally driven discovery of phenyl(piperazin-1-yl)methanone derivatives as reversible monoacylglycerol lipase (MAGL) inhibitors

Novel broad spectrum virucidal molecules against enveloped viruses

Development of a cheminformatics platform for selectivity analyses of carbonic anhydrase inhibitors

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