Lista de obras - Maria A Miteva - Dominio Público Uruguay

1,2,4-Oxadiazoles identified by virtual screening and their non-covalent inhibition of the human 20S proteasome.

artículo científico publicado en 2013

A critical role for Gly25 in the B chain of human thrombin.

artículo científico publicado en 2005

A rational free energy-based approach to understanding and targeting disease-causing missense mutations

artículo científico publicado en 2013

AMMOS2: a web server for protein-ligand-water complexes refinement via molecular mechanics

artículo científico publicado en 2017

Advances in Molecular Modeling of Human Cytochrome P450 Polymorphism ⬇️

artículo científico publicado el 13 de julio de 2013

Analyzing effects of naturally occurring missense mutations

artículo científico publicado en 2012

Binding of phenothiazines into allosteric hydrophobic pocket of human thioredoxin 1.

artículo científico publicado en 2016

Blockade of the malignant phenotype by β-subunit selective noncovalent inhibition of immuno- and constitutive proteasomes.

artículo científico publicado en 2017

Characterization of pyridoxal phosphate as an optical label for measuring electrostatic potentials in proteins

scientific article published on 01 January 1996

Combining Ligand- and Structure-Based Methods in Drug Design Projects

article

Computational Biology and Chemistry in MTi: Emphasis on the Prediction of Some ADMET Properties.

artículo científico publicado en 2017

Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors

artículo científico publicado en 2017

Computational analysis of protein-protein interfaces involving an alpha helix: insights for terphenyl-like molecules binding.

artículo científico publicado en 2013

DG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screening

artículo científico publicado en 2009

Design and synthesis of novel bis-thiazolone derivatives as micromolar CDC25 phosphatase inhibitors: Effect of dimerisation on phosphatase inhibition ⬇️

artículo científico publicado el 22 de octubre de 2012

Design of protein membrane interaction inhibitors by virtual ligand screening, proof of concept with the C2 domain of factor V

artículo científico publicado en 2007

Design, synthesis, and biological evaluation of novel naphthoquinone derivatives with CDC25 phosphatase inhibitory activity.

artículo científico publicado en 2005

Discoidin Domains as Emerging Therapeutic Targets.

artículo científico publicado en 2016

Discovery of novel inhibitors of vascular endothelial growth factor-A-Neuropilin-1 interaction by structure-based virtual screening

artículo científico publicado en 2014

Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology

artículo científico publicado en 2014

Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery

artículo científico publicado en 2010

Exploring NMR ensembles of calcium binding proteins: perspectives to design inhibitors of protein-protein interactions ⬇️

artículo científico publicado en 2011

FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects

artículo científico publicado en 2008

FAF-Drugs3: a web server for compound property calculation and chemical library design.

artículo científico publicado en 2015

FAF-Drugs4: free ADME-tox filtering computations for chemical biology and early stages drug discovery

artículo científico publicado en 2017

FAF-Drugs: free ADME/tox filtering of compound collections.

artículo científico publicado en 2006

Factor V New Brunswick: Ala221Val associated with FV deficiency reproduced in vitro and functionally characterized

artículo científico publicado en 2003

Frog2: Efficient 3D conformation ensemble generator for small compounds. ⬇️

artículo científico publicado en 2010

Frog: a FRee Online druG 3D conformation generator.

artículo científico publicado en 2007

Genetic, molecular and functional analyses of complement factor I deficiency

artículo científico publicado en 2009

How to choose relevant multiple receptor conformations for virtual screening: a test case of Cdk2 and normal mode analysis

article

Identification of insulin-sensitizing molecules acting by disrupting the interaction between the Insulin Receptor and Grb14.

artículo científico publicado en 2017

In silico design of low molecular weight protein-protein interaction inhibitors: Overall concept and recent advances

artículo científico publicado en 2015

In silico mechanistic profiling to probe small molecule binding to sulfotransferases

artículo científico publicado en 2013

In silico model of the human ClC-Kb chloride channel: pore mapping, biostructural pathology and drug screening

artículo científico publicado en 2017

In silico prediction of aqueous solubility: a multimodel protocol based on chemical similarity

artículo científico publicado en 2012

In silico-in vitro screening of protein-protein interactions: towards the next generation of therapeutics

artículo científico publicado en 2008

Insights into an original pocket-ligand pair classification: a promising tool for ligand profile prediction

artículo científico publicado en 2013

Insights into molecular mechanisms of drug metabolism dysfunction of human CYP2C9*30.

artículo científico publicado en 2018

Insights into the interaction of high potency inhibitor IRC-083864 with phosphatase CDC25.

artículo científico publicado en 2017

Integrated structure- and ligand-based in silico approach to predict inhibition of cytochrome P450 2D6.

artículo científico publicado en 2015

Local electrostatic potentials in pyridoxal phosphate labelled horse heart cytochrome c

artículo científico publicado en 1997

MED-3DMC: a new tool to generate 3D conformation ensembles of small molecules with a Monte Carlo sampling of the conformational space

artículo científico publicado en 2008

MED-SuMoLig: a new ligand-based screening tool for efficient scaffold hopping

artículo científico publicado en 2007

MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening

artículo científico publicado en 2008

MTiOpenScreen: a web server for structure-based virtual screening.

artículo científico publicado en 2015

Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9

artículo científico publicado en 2022

Molecular electroporation: a unifying concept for the description of membrane pore formation by antibacterial peptides, exemplified with NK-lysin

artículo científico publicado en 1999

Molecular models of the procoagulant factor VIIIa-factor IXa complex.

artículo científico publicado en 2005

Noonan syndrome type I with PTPN11 3 bp deletion: structure-function implications.

artículo científico publicado en 2005

One hundred thousand mouse clicks down the road: selected online resources supporting drug discovery collected over a decade

artículo científico publicado en 2013

PCE: web tools to compute protein continuum electrostatics

artículo científico publicado en 2005

Pan-assay interference compounds (PAINS) that may not be too painful for chemical biology projects

artículo científico publicado en 2017

Pharmacogenomics of the cytochrome P450 2C family: impacts of amino acid variations on drug metabolism.

artículo científico publicado en 2016

Post-docking virtual screening of diverse binding pockets: comparative study using DOCK, AMMOS, X-Score and FRED scoring functions

artículo científico publicado en 2010

Protein structure analysis online.

artículo científico publicado en 2007

Rational design of small-molecule stabilizers of spermine synthase dimer by virtual screening and free energy-based approach

artículo científico publicado en 2014

Receptor-based computational screening of compound databases: the main docking-scoring engines

artículo científico publicado en 2006

Reduced phosphatase activity of SHP-2 in LEOPARD syndrome: consequences for PI3K binding on Gab1

artículo científico publicado en 2006

Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis

artículo científico publicado en 2015

Screening Outside the Catalytic Site: Inhibition of Macromolecular Inter-actions Through Structure-Based Virtual Ligand Screening Experiments.

artículo científico publicado en 2008

Spectrophotometric titration of ionisable groups in proteins: a theoretical study

scientific article published on 01 September 2000

Stabilization of protein-protein interaction complexes through small molecules

artículo científico publicado en 2015

Structural Dynamics of DPP-4 and Its Influence on the Projection of Bioactive Ligands

artículo científico publicado en 2018

Structure-based virtual ligand screening with LigandFit: pose prediction and enrichment of compound collections

artículo científico publicado en 2007

Tampering with cell division by using small-molecule inhibitors of CDK-CKS protein interactions

artículo científico publicado en 2015

The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collections

artículo científico publicado en 2011

Theoretical and experimental study of the D2194G mutation in the C2 domain of coagulation factor V.

artículo científico publicado en 2004

Three-dimensional structure generators of drug-like compounds: DG-AMMOS, an open-source package.

artículo científico publicado en 2011

Toward in silico structure-based ADMET prediction in drug discovery.

artículo científico

Tyrosine kinase syk non-enzymatic inhibitors and potential anti-allergic drug-like compounds discovered by virtual and in vitro screening

artículo científico publicado en 2011

iPPI-DB: an online database of modulators of protein-protein interactions.

artículo científico publicado en 2015

Lista de obras de Maria A Miteva

1,2,4-Oxadiazoles identified by virtual screening and their non-covalent inhibition of the human 20S proteasome.

A critical role for Gly25 in the B chain of human thrombin.

A rational free energy-based approach to understanding and targeting disease-causing missense mutations

AMMOS2: a web server for protein-ligand-water complexes refinement via molecular mechanics

Advances in Molecular Modeling of Human Cytochrome P450 Polymorphism ⬇️

Analyzing effects of naturally occurring missense mutations

Binding of phenothiazines into allosteric hydrophobic pocket of human thioredoxin 1.

Blockade of the malignant phenotype by β-subunit selective noncovalent inhibition of immuno- and constitutive proteasomes.

Characterization of pyridoxal phosphate as an optical label for measuring electrostatic potentials in proteins

Combining Ligand- and Structure-Based Methods in Drug Design Projects

Computational Biology and Chemistry in MTi: Emphasis on the Prediction of Some ADMET Properties.

Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors

Computational analysis of protein-protein interfaces involving an alpha helix: insights for terphenyl-like molecules binding.

DG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screening

Design and synthesis of novel bis-thiazolone derivatives as micromolar CDC25 phosphatase inhibitors: Effect of dimerisation on phosphatase inhibition ⬇️

Design of protein membrane interaction inhibitors by virtual ligand screening, proof of concept with the C2 domain of factor V

Design, synthesis, and biological evaluation of novel naphthoquinone derivatives with CDC25 phosphatase inhibitory activity.

Discoidin Domains as Emerging Therapeutic Targets.

Discovery of novel inhibitors of vascular endothelial growth factor-A-Neuropilin-1 interaction by structure-based virtual screening

Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology

Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery

Exploring NMR ensembles of calcium binding proteins: perspectives to design inhibitors of protein-protein interactions ⬇️

FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects

FAF-Drugs3: a web server for compound property calculation and chemical library design.

FAF-Drugs4: free ADME-tox filtering computations for chemical biology and early stages drug discovery

FAF-Drugs: free ADME/tox filtering of compound collections.

Factor V New Brunswick: Ala221Val associated with FV deficiency reproduced in vitro and functionally characterized

Frog2: Efficient 3D conformation ensemble generator for small compounds. ⬇️

Frog: a FRee Online druG 3D conformation generator.

Genetic, molecular and functional analyses of complement factor I deficiency

How to choose relevant multiple receptor conformations for virtual screening: a test case of Cdk2 and normal mode analysis

Identification of insulin-sensitizing molecules acting by disrupting the interaction between the Insulin Receptor and Grb14.

In silico design of low molecular weight protein-protein interaction inhibitors: Overall concept and recent advances

In silico mechanistic profiling to probe small molecule binding to sulfotransferases

In silico model of the human ClC-Kb chloride channel: pore mapping, biostructural pathology and drug screening

In silico prediction of aqueous solubility: a multimodel protocol based on chemical similarity

In silico-in vitro screening of protein-protein interactions: towards the next generation of therapeutics

Insights into an original pocket-ligand pair classification: a promising tool for ligand profile prediction

Insights into molecular mechanisms of drug metabolism dysfunction of human CYP2C9*30.

Insights into the interaction of high potency inhibitor IRC-083864 with phosphatase CDC25.

Integrated structure- and ligand-based in silico approach to predict inhibition of cytochrome P450 2D6.

Local electrostatic potentials in pyridoxal phosphate labelled horse heart cytochrome c

MED-3DMC: a new tool to generate 3D conformation ensembles of small molecules with a Monte Carlo sampling of the conformational space

MED-SuMoLig: a new ligand-based screening tool for efficient scaffold hopping

MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening

MTiOpenScreen: a web server for structure-based virtual screening.

Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9

Molecular electroporation: a unifying concept for the description of membrane pore formation by antibacterial peptides, exemplified with NK-lysin

Molecular models of the procoagulant factor VIIIa-factor IXa complex.

Noonan syndrome type I with PTPN11 3 bp deletion: structure-function implications.

One hundred thousand mouse clicks down the road: selected online resources supporting drug discovery collected over a decade

PCE: web tools to compute protein continuum electrostatics

Pan-assay interference compounds (PAINS) that may not be too painful for chemical biology projects

Pharmacogenomics of the cytochrome P450 2C family: impacts of amino acid variations on drug metabolism.

Post-docking virtual screening of diverse binding pockets: comparative study using DOCK, AMMOS, X-Score and FRED scoring functions

Protein structure analysis online.

Rational design of small-molecule stabilizers of spermine synthase dimer by virtual screening and free energy-based approach

Receptor-based computational screening of compound databases: the main docking-scoring engines

Reduced phosphatase activity of SHP-2 in LEOPARD syndrome: consequences for PI3K binding on Gab1

Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis

Screening Outside the Catalytic Site: Inhibition of Macromolecular Inter-actions Through Structure-Based Virtual Ligand Screening Experiments.

Spectrophotometric titration of ionisable groups in proteins: a theoretical study

Stabilization of protein-protein interaction complexes through small molecules

Structural Dynamics of DPP-4 and Its Influence on the Projection of Bioactive Ligands

Structure-based virtual ligand screening with LigandFit: pose prediction and enrichment of compound collections

Tampering with cell division by using small-molecule inhibitors of CDK-CKS protein interactions

The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collections

Theoretical and experimental study of the D2194G mutation in the C2 domain of coagulation factor V.

Three-dimensional structure generators of drug-like compounds: DG-AMMOS, an open-source package.

Toward in silico structure-based ADMET prediction in drug discovery.

Tyrosine kinase syk non-enzymatic inhibitors and potential anti-allergic drug-like compounds discovered by virtual and in vitro screening

iPPI-DB: an online database of modulators of protein-protein interactions.