S. Vilar

发表

Probabilistic neural network model for the in silico evaluation of anti-HIV activity and mechanism of action.

S. Vilar, L. Santana, E. Uriarte, 2006, Journal of medicinal chemistry.

A network-QSAR model for prediction of genetic-component biomarkers in human colorectal cancer.

S. Vilar, L. Santana, E. Uriarte, 2009, Journal of theoretical biology.

Detection of Drug-Drug Interactions by Modeling Interaction Profile Fingerprints

S. Vilar, L. Santana, E. Uriarte, 2013, PloS one.

Systems pharmacology augments drug safety surveillance

Michael J. Keiser, S. Vilar, G. Hripcsak, 2014, Clinical pharmacology and therapeutics.

Markov Entropy Centrality: Chemical, Biological, Crime, and Legislative Networks

Maykel Cruz-Monteagudo, Alejandro Pazos, Cristian R. Munteanu, 2011, Towards an Information Theory of Complex Networks.

Effect of protein backbone folding on the stability of protein-ligand complexes.

Ernesto Estrada, Santiago Vilar, Eugenio Uriarte, 2006, Journal of proteome research.

High-Throughput Methods for Combinatorial Drug Discovery

S. Vilar, N. Tatonetti, Xiaochen Sun, 2013, Science Translational Medicine.

Medicinal chemistry and the molecular operating environment (MOE): application of QSAR and molecular docking to drug discovery.

Santiago Vilar, S. Vilar, S. Moro, 2008, Current topics in medicinal chemistry.

Feasibility of Prioritizing Drug–Drug-Event Associations Found in Electronic Health Records

George Hripcsak, Michel Dumontier, Alison Callahan, 2015, Drug Safety.

Monoamine Oxidase (MAO) Inhibitory Activity: 3‐Phenylcoumarins versus 4‐Hydroxy‐3‐phenylcoumarins

S. Vilar, E. Uriarte, N. Tatonetti, 2014, ChemMedChem.

Structural basis of the selectivity of the beta(2)-adrenergic receptor for fluorinated catecholamines.

J. Wess, S. Vilar, F. Deflorian, 2009, Bioorganic & medicinal chemistry.

On the applicability of QSAR for recognition of miRNA bioorganic structures at early stages of organism and cell development: embryo and stem cells.

Lourdes Santana, Gianni Podda, Santiago Vilar, 2007, Bioorganic & medicinal chemistry.

Discovery of the first A1 adenosine receptor ligand based on the chromone scaffold

J. N. Low, S. Vilar, K. Klotz, 2016 .

3D Pharmacophoric Similarity improves Multi Adverse Drug Event Identification in Pharmacovigilance

George Hripcsak, Nicholas P. Tatonetti, Santiago Vilar, 2015, Scientific Reports.

In Silico Studies Toward the Discovery of New anti‐HIV Nucleoside Compounds with the Use of TOPS‐MODE and 2D/3D Connectivity Indices. Part 1. Pyrimidyl Derivatives.

Ernesto Estrada, Lourdes Santana, Santiago Vilar, 2005 .

Monoamine oxidase inhibitors: ten years of docking studies.

S. Vilar, E. Uriarte, Enzo Cadoni, 2012, Current topics in medicinal chemistry.

Synthesis and structure-activity relationship study of novel 3-heteroarylcoumarins based on pyridazine scaffold as selective MAO-B inhibitors.

S. Vilar, E. Uriarte, P. Besada, 2017, European journal of medicinal chemistry.

Synthesis, NMR characterization, X-ray structural analysis and theoretical calculations of amide and ester derivatives of the coumarin scaffold

S. Vilar, L. Santana, E. Uriarte, 2013 .

Comparative study of the 3-phenylcoumarin scaffold: Synthesis, X-ray structural analysis and semiempirical calculations of a selected series of compounds

S. Vilar, L. Santana, E. Uriarte, 2013 .

Computational Drug Target Screening through Protein Interaction Profiles

George Hripcsak, Fernanda Borges, Santiago Vilar, 2016, Scientific Reports.

Predicting monoamine oxidase inhibitory activity through ligand-based models.

S. Vilar, L. Santana, C. Friedman, 2012, Current topics in medicinal chemistry.

The Kinase Chemogenomic Set (KCGS): An Open Science Resource for Kinase Vulnerability Identification

T. Willson, Mathias Frederiksen, S. Knapp, 2019, bioRxiv.

In Silico Prediction of P-glycoprotein Binding: Insights from Molecular Docking Studies.

S. Vilar, E. Uriarte, E. Sobarzo-Sánchez, 2019, Current medicinal chemistry.

Human cytidine deaminase: a biochemical characterization of its naturally occurring variants.

S. Vilar, P. Polidori, S. Costanzi, 2014, International journal of biological macromolecules.

Corrigendum to “Human cytidine deaminase: A biochemical characterization of its naturally occurring variants” [Int. J. Biol. Macromol. 63 (2014) 64–74]

S. Vilar, P. Polidori, S. Costanzi, 2014 .

Furvina inhibits the 3-oxo-C12-HSL-based quorum sensing system of Pseudomonas aeruginosa and QS-dependent phenotypes

S. Vilar, M. Simões, F. Borges, 2017, Biofouling.

Facilitating adverse drug event detection in pharmacovigilance databases using molecular structure similarity: application to rhabdomyolysis

Carol Friedman, Herbert S. Chase, Raul Rabadan, 2011, J. Am. Medical Informatics Assoc..

Exploring the Multi-Target Performance of Mitochondriotropic Antioxidants against the Pivotal Alzheimer’s Disease Pathophysiological Hallmarks

S. Vilar, E. Uriarte, F. Remião, 2020, Molecules.

Combining Heterogeneous Databases to Detect Adverse Drug Reaction

Ying Li, Carol Friedman, Ying Wei, 2014, AMIA.

Design, synthesis, and vasorelaxant and platelet antiaggregatory activities of coumarin-resveratrol hybrids.

S. Vilar, L. Santana, E. Uriarte, 2006, Bioorganic & medicinal chemistry letters.

MAO Inhibitory Activity of 2‐Arylbenzofurans versus 3‐Arylcoumarins: Synthesis, in vitro Study, and Docking Calculations

S. Vilar, L. Santana, E. Uriarte, 2013, ChemMedChem.

Insight into the Functional and Structural Properties of 3‐Arylcoumarin as an Interesting Scaffold in Monoamine Oxidase B Inhibition

S. Vilar, L. Santana, E. Uriarte, 2014, ChemMedChem.

Novel (coumarin-3-yl)carbamates as selective MAO-B inhibitors: synthesis, in vitro and in vivo assays, theoretical evaluation of ADME properties and docking study.

S. Vilar, L. Santana, E. Uriarte, 2013, European journal of medicinal chemistry.

Design, Synthesis, and Vasorelaxant and Platelet Antiaggregatory Activities of Coumarin—Resveratrol Hybrids.

S. Vilar, L. Santana, E. Uriarte, 2006 .

Potent and selective MAO-B inhibitory activity: amino- versus nitro-3-arylcoumarin derivatives.

S. Vilar, L. Santana, E. Uriarte, 2015, Bioorganic & medicinal chemistry letters.

Insight into the Interactions between Novel Coumarin Derivatives and Human A3 Adenosine Receptors

S. Vilar, L. Santana, E. Uriarte, 2014, ChemMedChem.

Development of novel adenosine receptor ligands based on the 3-amidocoumarin scaffold.

S. Vilar, L. Santana, E. Uriarte, 2015, Bioorganic chemistry.

3D comparative structural study of 6-hydroxy-4-methyl-5,7-dinitrocoumarin using experimental and theoretical approaches

S. Vilar, L. Santana, E. Uriarte, 2006 .

In Silico Studies toward the Discovery of New Anti-HIV Nucleoside Compounds through the Use of TOPS-MODE and 2D/3D Connectivity Indices. 2. Purine Derivatives

Ernesto Estrada, Eugenio Uriarte, Lourdes Santana, 2005, J. Chem. Inf. Model..

New insights into highly potent tyrosinase inhibitors based on 3-heteroarylcoumarins: Anti-melanogenesis and antioxidant activities, and computational molecular modeling studies.

S. Vilar, L. Santana, E. Uriarte, 2017, Bioorganic & medicinal chemistry.

Design and discovery of tyrosinase inhibitors based on a coumarin scaffold

S. Vilar, L. Santana, E. Uriarte, 2015 .

MAO inhibitory activity of bromo-2-phenylbenzofurans: synthesis, in vitro study, and docking calculations.

S. Vilar, G. Hripcsak, G. Delogu, 2017, MedChemComm.

Synthesis, pharmacological study and docking calculations of new benzo[f]coumarin derivatives as dual inhibitors of enzymatic systems involved in neurodegenerative diseases.

S. Vilar, L. Santana, E. Uriarte, 2014, Future medicinal chemistry.

Delineation of the Molecular Mechanisms of Nucleoside Recognition by Cytidine Deaminase through Virtual Screening

Santiago Vilar, Giulio Ferino, Stefano Costanzi, 2011, ChemMedChem.

The role of drug profiles as similarity metrics: applications to repurposing, adverse effects detection and drug–drug interactions

George Hripcsak, Santiago Vilar, S. Vilar, 2016, Briefings Bioinform..

Inhibition of GCK-IV kinases dissociates cell death and axon regeneration in CNS neurons

D. Zack, Xin Duan, J. Bixby, 2020, Proceedings of the National Academy of Sciences.

Hydroxybenzoic Acid Derivatives as Dual-Target Ligands: Mitochondriotropic Antioxidants and Cholinesterase Inhibitors

S. Vilar, E. Uriarte, P. Oliveira, 2018, Front. Chem..

Enhancing Adverse Drug Event Detection in Electronic Health Records Using Molecular Structure Similarity: Application to Pancreatitis

Carol Friedman, Rave Harpaz, Lourdes Santana, 2012, PloS one.

Leveraging 3D chemical similarity, target and phenotypic data in the identification of drug-protein and drug-adverse effect associations

George Hripcsak, Santiago Vilar, S. Vilar, 2016, Journal of Cheminformatics.

Prediction of passive blood-brain partitioning: straightforward and effective classification models based on in silico derived physicochemical descriptors.

Santiago Vilar, Stefano Costanzi, S. Vilar, 2010, Journal of molecular graphics & modelling.

Drug-drug interaction through molecular structure similarity analysis

Carol Friedman, Raul Rabadan, Eugenio Uriarte, 2012, J. Am. Medical Informatics Assoc..

Docking-based virtual screening for ligands of G protein-coupled receptors: not only crystal structures but also in silico models.

Claudio N. Cavasotto, Sharangdhar S. Phatak, Claudio N Cavasotto, 2011, Journal of molecular graphics & modelling.

Combing signals from spontaneous reports and electronic health records for detection of adverse drug reactions

Carol Friedman, William DuMouchel, Hojjat Salmasian, 2013, J. Am. Medical Informatics Assoc..

Detection of drug‐drug interactions through data mining studies using clinical sources, scientific literature and social media

George Hripcsak, Carol Friedman, Santiago Vilar, 2018, Briefings Bioinform..

Recent structural advances of β1 and β2 adrenoceptors yield keys for ligand recognition and drug design.

S. Vilar, J. Trujillo-Ferrara, J. Correa-Basurto, 2013, Journal of medicinal chemistry.

George Hripcsak, Carol Friedman, Lourdes Santana, 2014, Nature Protocols.

Molecular Docking and Drug Discovery in β-Adrenergic Receptors.

Lourdes Santana, Santiago Vilar, Eugenio Uriarte, 2017, Current medicinal chemistry.

Ligand and structure‐based models for the prediction of ligand‐receptor affinities and virtual screenings: Development and application to the β2‐adrenergic receptor

Santiago Vilar, Stefano Costanzi, Joel Karpiak, 2009, J. Comput. Chem..

One Year of SARS-CoV-2: How Much Has the Virus Changed?

S. Vilar, D. Isom, 2020, bioRxiv.

Quantitative Structure Vasodilatory Activity Relationship – Synthesis and “In Silico” and “In Vitro” Evaluation of Resveratrol‐Coumarin Hybrids

S. Vilar, L. Santana, E. Uriarte, 2007 .

Structure-based optimization of coumarin hA3 adenosine receptor antagonists.

S. Vilar, L. Santana, E. Uriarte, 2019, Journal of medicinal chemistry.

Progress in the development of small molecules as new human A3 adenosine receptor ligands based on the 3-thiophenylcoumarin core

S. Vilar, L. Santana, E. Uriarte, 2016 .

Predicting the biological activities through QSAR analysis and docking-based scoring.

Santiago Vilar, Stefano Costanzi, S. Vilar, 2012, Methods in molecular biology.

In silico analysis of the binding of agonists and blockers to the β2-adrenergic receptor.

Santiago Vilar, Stefano Costanzi, Joel Karpiak, 2011, Journal of molecular graphics & modelling.

A method for controlling complex confounding effects in the detection of adverse drug reactions using electronic health records

Ying Li, Carol Friedman, Ying Wei, 2014, J. Am. Medical Informatics Assoc..

Navigating in chromone chemical space: discovery of novel and distinct A3 adenosine receptor ligands

S. Vilar, E. Uriarte, K. Klotz, 2015 .

Adenosine Receptor Ligands: Coumarin–Chalcone Hybrids as Modulating Agents on the Activity of hARs

S. Vilar, E. Uriarte, K. Klotz, 2020, Molecules.

Toward a complete dataset of drug-drug interaction information from publicly available sources

Michel Dumontier, Mathias Brochhausen, Nicholas P. Tatonetti, 2015, J. Biomed. Informatics.

Medicinal chemistry and bioinformatics--current trends in drugs discovery with networks topological indices.

Lourdes Santana, Santiago Vilar, Eugenio Uriarte, 2007, Current topics in medicinal chemistry.

QSAR model for alignment‐free prediction of human breast cancer biomarkers based on electrostatic potentials of protein pseudofolding HP‐lattice networks

Humberto González Díaz, Eugenio Uriarte, Lourdes Santana, 2008, J. Comput. Chem..

Protein Graphs in Cancer Prediction

Alejandro Pazos, Cristian R. Munteanu, Santiago Vilar, 2010 .

Application of Monte Carlo-based receptor ensemble docking to virtual screening for GPCR ligands.

Santiago Vilar, Stefano Costanzi, S. Vilar, 2013, Methods in enzymology.

G Hripcsak, M J Schuemie, D. Madigan, 2014, CPT: pharmacometrics & systems pharmacology.

In Silico screening for agonists and blockers of the β2 adrenergic receptor: Implications of inactive and activated state structures

Santiago Vilar, Stefano Costanzi, S. Vilar, 2012, J. Comput. Chem..

Coumarins and adenosine receptors: New perceptions in structure–affinity relationships

S. Vilar, E. Uriarte, K. Klotz, 2018, Chemical biology & drug design.

Recent structural advances of β1 and β2 adrenoceptors yield keys for ligand recognition and drug design.

S. Vilar, J. Trujillo-Ferrara, J. Correa-Basurto, 2013, Journal of medicinal chemistry.

In Silico screening for agonists and blockers of the β2 adrenergic receptor: Implications of inactive and activated state structures

S. Vilar, S. Costanzi, 2012, J. Comput. Chem..

Synthesis and structural study of carbocyclic analogues of 1,2-disubstituted nucleosides

S. Vilar, L. Santana, E. Uriarte, 2006 .

In silico analysis of the binding of agonists and blockers to the β2-adrenergic receptor.

S. Vilar, S. Costanzi, Joel Karpiak, 2011, Journal of molecular graphics & modelling.