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Convolutional architectures for virtual screening

BMC bioinformatics, 2020-09, Vol.21 (Suppl 8), p.1-310, Article 310

2020

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Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors

International journal of molecular sciences, 2021-07, Vol.22 (14), p.7714

2021

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KUALA: a machine learning-driven framework for kinase inhibitors repositioning

Scientific reports, 2022-10, Vol.12 (1), p.17877-17877, Article 17877

2022

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Glypican-3 (GPC-3) Structural Analysis and Cargo in Serum Small Extracellular Vesicles of Hepatocellular Carcinoma Patients

International journal of molecular sciences, 2023-06, Vol.24 (13), p.10922

2023

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EMBER-Embedding Multiple Molecular Fingerprints for Virtual Screening

International journal of molecular sciences, 2022-02, Vol.23 (4), p.2156

2022

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3-(6-Phenylimidazo [2,1-b][1,3,4]thiadiazol-2-yl)-1H-Indole Derivatives as New Anticancer Agents in the Treatment of Pancreatic Ductal Adenocarcinoma

Molecules (Basel, Switzerland), 2020-01, Vol.25 (2), p.329

2020

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Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations

Journal of chemical information and modeling, 2017-02, Vol.57 (2), p.365-385

2017

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The Repurposing of Old Drugs or Unsuccessful Lead Compounds by in Silico Approaches: New Advances and Perspectives

Current topics in medicinal chemistry, 2016-08, Vol.16 (19), p.2088

2016

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Virtual Screening Strategy and In Vitro Tests to Identify New Inhibitors of the Immunoproteasome

International journal of molecular sciences, 2023-06, Vol.24 (13), p.10504

2023

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A Computer-Based Methodology to Design Non-Standard Peptides Potentially Able to Prevent HOX-PBX1-Associated Cancer Diseases

International journal of molecular sciences, 2021-05, Vol.22 (11), p.5670

2021

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In Silico Insights towards the Identification of NLRP3 Druggable Hot Spots

International journal of molecular sciences, 2019-10, Vol.20 (20), p.4974

2019

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A Rational Design of α-Helix-Shaped Peptides Employing the Hydrogen-Bond Surrogate Approach: A Modulation Strategy for Ras-RasGRF1 Interaction in Neuropsychiatric Disorders

Pharmaceuticals (Basel, Switzerland), 2021-10, Vol.14 (11), p.1099

2021

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Exploring Molecular Contacts of MUC1 at CIN85 Binding Interface to Address Future Drug Design Efforts

International journal of molecular sciences, 2021-02, Vol.22 (4), p.2208

2021

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Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach

Computation, 2020-09, Vol.8 (3), p.77

2020

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Drugs Polypharmacology by In Silico Methods: New Opportunities in Drug Discovery

Current pharmaceutical design, 2016-06, Vol.22 (21), p.3073

2016

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Synthesis, antiproliferative activity, and in silico insights of new 3-benzoylamino-benzo[b]thiophene derivatives

European journal of medicinal chemistry, 2015-01, Vol.90, p.537-546

2015

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Galectin-9 and Interferon-Gamma Are Released by Natural Killer Cells upon Activation with Interferon-Alpha and Orchestrate the Suppression of Hepatitis C Virus Infection

Viruses, 2022-07, Vol.14 (7), p.1538

2022

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In-silico guided chemical exploration of KDM4A fragments hits

Clinical epigenetics, 2023-12, Vol.15 (1), p.197-197, Article 197

2023

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A New Family of Jumonji C Domain-Containing KDM Inhibitors Inspired by Natural Product Purpurogallin

Frontiers in chemistry, 2020-05, Vol.8, p.312-312

2020

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Does ligand symmetry play a role in the stabilization of DNA G-quadruplex host-guest complexes?

Current medicinal chemistry, 2014-01, Vol.21 (23), p.2665

2014

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Resolving a guanine-quadruplex structure in the SARS-CoV-2 genome through circular dichroism and multiscale molecular modeling

Chemical science (Cambridge), 2023-10, Vol.14 (41), p.11332-11339

2023

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APDB: a database on air pollutant characterization and similarity prediction

Database : the journal of biological databases and curation, 2023-07, Vol.2023

2023

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Conf-VLKA: A structure-based revisitation of the Virtual Lock-and-key Approach

Journal of molecular graphics & modelling, 2017-01, Vol.71, p.50-57

2017

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A Molecular Dynamics–Shared Pharmacophore Approach to Boost Early‐Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator‐Activated Receptor α

ChemMedChem, 2017-08, Vol.12 (16), p.1399-1407

2017

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Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations

Monatshefte für Chemie, 2016, Vol.147 (3), p.553-563

2016

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Convolutional architectures for virtual screening

Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors

KUALA: a machine learning-driven framework for kinase inhibitors repositioning

Glypican-3 (GPC-3) Structural Analysis and Cargo in Serum Small Extracellular Vesicles of Hepatocellular Carcinoma Patients

EMBER-Embedding Multiple Molecular Fingerprints for Virtual Screening

3-(6-Phenylimidazo [2,1-b][1,3,4]thiadiazol-2-yl)-1H-Indole Derivatives as New Anticancer Agents in the Treatment of Pancreatic Ductal Adenocarcinoma

Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations

The Repurposing of Old Drugs or Unsuccessful Lead Compounds by in Silico Approaches: New Advances and Perspectives

Virtual Screening Strategy and In Vitro Tests to Identify New Inhibitors of the Immunoproteasome

A Computer-Based Methodology to Design Non-Standard Peptides Potentially Able to Prevent HOX-PBX1-Associated Cancer Diseases

In Silico Insights towards the Identification of NLRP3 Druggable Hot Spots

A Rational Design of α-Helix-Shaped Peptides Employing the Hydrogen-Bond Surrogate Approach: A Modulation Strategy for Ras-RasGRF1 Interaction in Neuropsychiatric Disorders

Exploring Molecular Contacts of MUC1 at CIN85 Binding Interface to Address Future Drug Design Efforts

Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach

Drugs Polypharmacology by In Silico Methods: New Opportunities in Drug Discovery

Synthesis, antiproliferative activity, and in silico insights of new 3-benzoylamino-benzo[b]thiophene derivatives

Galectin-9 and Interferon-Gamma Are Released by Natural Killer Cells upon Activation with Interferon-Alpha and Orchestrate the Suppression of Hepatitis C Virus Infection

In-silico guided chemical exploration of KDM4A fragments hits

A New Family of Jumonji C Domain-Containing KDM Inhibitors Inspired by Natural Product Purpurogallin

Does ligand symmetry play a role in the stabilization of DNA G-quadruplex host-guest complexes?

Resolving a guanine-quadruplex structure in the SARS-CoV-2 genome through circular dichroism and multiscale molecular modeling

APDB: a database on air pollutant characterization and similarity prediction

Conf-VLKA: A structure-based revisitation of the Virtual Lock-and-key Approach

A Molecular Dynamics–Shared Pharmacophore Approach to Boost Early‐Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator‐Activated Receptor α

Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations

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