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Evaluation of QSAR Equations for Virtual Screening

International journal of molecular sciences, 2020-10, Vol.21 (21), p.7828

2020

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A Comparison between Enrichment Optimization Algorithm (EOA)-Based and Docking-Based Virtual Screening

International journal of molecular sciences, 2021-12, Vol.23 (1), p.43

2021

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Statistical analysis of sequential motifs at biologically relevant protein-protein interfaces

Computational and structural biotechnology journal, 2024-12, Vol.23, p.1244-1259

2024

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Photovoltaphores: pharmacophore models for identifying metal-free dyes for dye-sensitized solar cells

npj computational materials, 2022-07, Vol.8 (1), p.1-17, Article 142

2022

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Phloretin, an Apple Phytoalexin, Affects the Virulence and Fitness of Pectobacterium brasiliense by Interfering With Quorum-Sensing

Frontiers in plant science, 2021-06, Vol.12, p.671807-671807

2021

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Inhibition of AcrAB-TolC enhances antimicrobial activity of phytochemicals in Pectobacterium brasiliense

Frontiers in plant science, 2023-05, Vol.14, p.1161702-1161702

2023

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REMD Simulations Reveal the Dynamic Profile and Mechanism of Action of Deleterious, Rescuing, and Stabilizing Perturbations to NBD1 from CFTR

Journal of chemical information and modeling, 2015-11, Vol.55 (11), p.2349-2364

2015

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Discovery and Design of Novel Small Molecule GSK-3 Inhibitors Targeting the Substrate Binding Site

International journal of molecular sciences, 2020-11, Vol.21 (22), p.8709

2020

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G Protein-Coupled Receptors: target-based in silico screening

Current pharmaceutical design, 2009-12, Vol.15 (35), p.4049

2009

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RANdom SAmple Consensus (RANSAC) algorithm for material-informatics: application to photovoltaic solar cells

Journal of cheminformatics, 2017-06, Vol.9 (1), p.34-34, Article 34

2017

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Docking Studies on DNA Intercalators

Journal of chemical information and modeling, 2014-01, Vol.54 (1), p.96-107

2014

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Highly Potent and Selective Ectonucleotide Pyrophosphatase/Phosphodiesterase I Inhibitors Based on an Adenosine 5′-(α or γ)-Thio-(α,β- or β,γ)-methylenetriphosphate Scaffold

Journal of medicinal chemistry, 2014-06, Vol.57 (11), p.4677-4691

2014

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Structure-Activity Relationship of Synthetic Linear KTS-Peptides Containing Meta-Aminobenzoic Acid as Antagonists of α1β1 Integrin with Anti-Angiogenic and Melanoma Anti-Tumor Activities

Pharmaceuticals (Basel, Switzerland), 2024-05, Vol.17 (5), p.549

2024

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Design of Compact Biomimetic Cellulose Binding Peptides as Carriers for Cellulose Catalytic Degradation

The journal of physical chemistry. B, 2016-01, Vol.120 (2), p.309-319

2016

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The Spliced Leader RNA Silencing (SLS) Pathway in Trypanosoma brucei Is Induced by Perturbations of Endoplasmic Reticulum, Golgi Complex, or Mitochondrial Protein Factors: Functional Analysis of SLS-Inducing Kinase PK3

mBio, 2021-12, Vol.12 (6), p.e0260221-e0260221

2021

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Drug Screening Identifies Sigma-1-Receptor as a Target for the Therapy of VWM Leukodystrophy

Frontiers in molecular neuroscience, 2018-09, Vol.11, p.336-336

2018

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Data Mining and Machine Learning Tools for Combinatorial Material Science of All-Oxide Photovoltaic Cells

Molecular informatics, 2015-06, Vol.34 (6-7), p.367-379

2015

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Towards an Enrichment Optimization Algorithm (EOA)‐based Target Specific Docking Functions for Virtual Screening

Molecular informatics, 2022-11, Vol.41 (11), p.e2200034-n/a

2022

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Small molecule correctors of F508del-CFTR discovered by structure-based virtual screening

Journal of computer-aided molecular design, 2010-12, Vol.24 (12), p.971-991

2010

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Materials Informatics

Journal of chemical information and modeling, 2018-12, Vol.58 (12), p.2377-2379

2018

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Materials Informatics

Journal of chemical information and modeling, 2018-07, Vol.58 (7), p.1313-1314

2018

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k-Nearest neighbors optimization-based outlier removal

Journal of computational chemistry, 2015-03, Vol.36 (8), p.493-506

2015

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The Mu.Ta.Lig. Chemotheca: A Community-Populated Molecular Database for Multi-Target Ligands Identification and Compound-Repurposing

Frontiers in chemistry, 2018-04, Vol.6, p.130-130

2018

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PIXE based, Machine-Learning (PIXEL) supported workflow for glass fragments classification

Talanta (Oxford), 2021-11, Vol.234, p.122608-122608, Article 122608

2021

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Optimization of Molecular Representativeness

Journal of chemical information and modeling, 2014-06, Vol.54 (6), p.1567-1577

2014

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Evaluation of QSAR Equations for Virtual Screening

A Comparison between Enrichment Optimization Algorithm (EOA)-Based and Docking-Based Virtual Screening

Statistical analysis of sequential motifs at biologically relevant protein-protein interfaces

Photovoltaphores: pharmacophore models for identifying metal-free dyes for dye-sensitized solar cells

Phloretin, an Apple Phytoalexin, Affects the Virulence and Fitness of Pectobacterium brasiliense by Interfering With Quorum-Sensing

Inhibition of AcrAB-TolC enhances antimicrobial activity of phytochemicals in Pectobacterium brasiliense

REMD Simulations Reveal the Dynamic Profile and Mechanism of Action of Deleterious, Rescuing, and Stabilizing Perturbations to NBD1 from CFTR

Discovery and Design of Novel Small Molecule GSK-3 Inhibitors Targeting the Substrate Binding Site

G Protein-Coupled Receptors: target-based in silico screening

RANdom SAmple Consensus (RANSAC) algorithm for material-informatics: application to photovoltaic solar cells

Docking Studies on DNA Intercalators

Highly Potent and Selective Ectonucleotide Pyrophosphatase/Phosphodiesterase I Inhibitors Based on an Adenosine 5′-(α or γ)-Thio-(α,β- or β,γ)-methylenetriphosphate Scaffold

Structure-Activity Relationship of Synthetic Linear KTS-Peptides Containing Meta-Aminobenzoic Acid as Antagonists of α1β1 Integrin with Anti-Angiogenic and Melanoma Anti-Tumor Activities

Design of Compact Biomimetic Cellulose Binding Peptides as Carriers for Cellulose Catalytic Degradation

The Spliced Leader RNA Silencing (SLS) Pathway in Trypanosoma brucei Is Induced by Perturbations of Endoplasmic Reticulum, Golgi Complex, or Mitochondrial Protein Factors: Functional Analysis of SLS-Inducing Kinase PK3

Drug Screening Identifies Sigma-1-Receptor as a Target for the Therapy of VWM Leukodystrophy

Data Mining and Machine Learning Tools for Combinatorial Material Science of All-Oxide Photovoltaic Cells

Towards an Enrichment Optimization Algorithm (EOA)‐based Target Specific Docking Functions for Virtual Screening

Small molecule correctors of F508del-CFTR discovered by structure-based virtual screening

Materials Informatics

Materials Informatics

k-Nearest neighbors optimization-based outlier removal

The Mu.Ta.Lig. Chemotheca: A Community-Populated Molecular Database for Multi-Target Ligands Identification and Compound-Repurposing

PIXE based, Machine-Learning (PIXEL) supported workflow for glass fragments classification

Optimization of Molecular Representativeness

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