List of works - Maria A Miteva

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

scientific article published in January 2013

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

scientific article published in January 2005

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

scientific article published on 13 February 2013

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

scientific article published on 9 May 2017

Advances in Molecular Modeling of Human Cytochrome P450 Polymorphism ⬇️

scientific article published on July 13, 2013

Analyzing effects of naturally occurring missense mutations

scientific article

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

scientific article published on 28 January 2016

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

scientific article published on 02 January 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.

scientific article published on 21 February 2017

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

scientific article published on 11 April 2017

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

scientific article

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

scientific article

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

scientific article published on October 22, 2012

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

scholarly article

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

scientific article

Discoidin Domains as Emerging Therapeutic Targets.

scientific article

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

scientific article published on 7 June 2014

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

scientific article published on 2 June 2014

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

scientific article

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

scientific article published on 12 May 2011

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

scientific article

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

scientific article published on 16 April 2015

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

scientific article published on 29 July 2017

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

scientific article published on July 2006

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

scientific article published on 24 April 2003

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

scientific article

Frog: a FRee Online druG 3D conformation generator.

scientific article published on 7 May 2007

Genetic, molecular and functional analyses of complement factor I deficiency

scientific article

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.

scientific article published on 4 December 2017

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

scientific article published on 5 March 2015

In silico mechanistic profiling to probe small molecule binding to sulfotransferases

scientific article (publication date: 2013)

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

scientific article

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

scientific article published on 25 October 2012

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

scientific article published on April 2008

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

scientific article (publication date: 2013)

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

scientific article

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

scientific article published on 5 January 2017

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

scientific article

Local electrostatic potentials in pyridoxal phosphate labelled horse heart cytochrome c

scientific article published on 01 January 1997

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

scientific article

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

scientific article

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

scientific article

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

scientific article published on 8 April 2015

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

scientific article published on 26 January 2022

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

scientific article published on 01 November 1999

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

scientific article published on September 2005

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

scientific article published in January 2005

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

scientific article published on 03 July 2013

PCE: web tools to compute protein continuum electrostatics

scientific article

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

scientific article published on 01 July 2017

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

scientific article

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

scientific article

Protein structure analysis online.

scientific article

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

scientific article

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

scientific article

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

scientific article

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

scientific article

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

scientific article published on 10 March 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

scientific article published on October 2015

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

scientific article published on 23 February 2018

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

scientific article

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

scientific article published on 23 January 2015

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

scientific article

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

scientific article

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

scientific article published on 18 February 2011

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

scientific article published on 29 October 2011

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

scientific article

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

scientific article

List of works by 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.