Lista de obras -

5-Arylidene-2-phenylimino-4-thiazolidinones as PTP1B and LMW-PTP inhibitors.

artículo científico publicado en 2009

Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors ⬇️

artículo científico publicado en 2010

Ask the experts: focus on computational chemistry

artículo científico publicado en 2011

Carbamoylation abrogates the antioxidant potential of hydrogen sulfide

artículo científico publicado en 2013

Chapter 3. Pharmacophore-based Virtual Screening in Drug Discovery

Chemical informatics and target identification in a zebrafish phenotypic screen.

artículo científico publicado en 2011

Comparative analysis of protein-bound ligand conformations with respect to catalyst's conformational space subsampling algorithms

artículo científico publicado en 2005

Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations

artículo científico publicado en 2006

Design, synthesis and SAR analysis of novel selective sigma1 ligands (Part 2).

artículo científico publicado en 2009

Design, synthesis, and SAR analysis of novel selective sigma1 ligands.

artículo científico publicado en 2006

Development and Validation of an In Silico P450 Profiler Based on Pharmacophore Models

article

Discovery of high-affinity ligands of sigma1 receptor, ERG2, and emopamil binding protein by pharmacophore modeling and virtual screening

artículo científico publicado en 2005

Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries

artículo científico publicado en 2008

Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow

artículo científico publicado en 2009

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening

artículo científico publicado en 2008

Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening

artículo científico publicado en 2008

Fast and efficient in silico 3D screening: toward maximum computational efficiency of pharmacophore-based and shape-based approaches

artículo científico publicado en 2007

High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening

artículo científico publicado en 2006

Human rhinovirus 3C protease: generation of pharmacophore models for peptidic and nonpeptidic inhibitors and their application in virtual screening.

artículo científico publicado en 2005

Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening

artículo científico publicado en 2011

In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding

artículo científico publicado en 2013

Influence of the conditions in pharmacophore generation, scoring, and 3D database search for chemical feature-based pharmacophore models: one application study of ETA- and ETB-selective antagonists.

artículo científico publicado en 2006

Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models

artículo científico publicado en 2007

Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening†

article

Pharmacophore modeling and in silico screening for new P450 19 (aromatase) inhibitors

artículo científico publicado en 2006

Predicting new molecular targets for known drugs

artículo científico publicado en 2009

Quantifying biogenic bias in screening libraries

artículo científico publicado en 2009

Rapid behavior-based identification of neuroactive small molecules in the zebrafish

artículo científico publicado en 2010

Structure-activity relationship and multidrug resistance study of new S-trityl-L-cysteine derivatives as inhibitors of Eg5

artículo científico publicado en 2011

Structure-activity relationship of S-trityl-L-cysteine analogues as inhibitors of the human mitotic kinesin Eg5.

artículo científico publicado en 2008

Structure-activity relationships and molecular docking of novel dihydropyrimidine-based mitotic Eg5 inhibitors.

artículo científico publicado en 2010

Structure-based optimization of benzoic acids as inhibitors of protein tyrosine phosphatase 1B and low molecular weight protein tyrosine phosphatase.

artículo científico publicado en 2009

Synthesis and Biological Evaluation of the 1-Arylpyrazole Class of σ1 Receptor Antagonists: Identification of 4-{2-[5-Methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yloxy]ethyl}morpholine (S1RA, E-52862) ⬇️

artículo científico publicado el 27 de julio de 2012

Synthesis, activity and molecular modeling of a new series of chromones as low molecular weight protein tyrosine phosphatase inhibitors.

artículo científico publicado en 2009

Synthesis, induced-fit docking investigations, and in vitro aldose reductase inhibitory activity of non-carboxylic acid containing 2,4-thiazolidinedione derivatives.

artículo científico publicado en 2008

The UV-filter benzophenone-1 inhibits 17beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals.

artículo científico publicado en 2009

The discovery of new 11beta-hydroxysteroid dehydrogenase type 1 inhibitors by common feature pharmacophore modeling and virtual screening

artículo científico publicado en 2006

Lista de obras de

5-Arylidene-2-phenylimino-4-thiazolidinones as PTP1B and LMW-PTP inhibitors.

Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors ⬇️

Ask the experts: focus on computational chemistry

Carbamoylation abrogates the antioxidant potential of hydrogen sulfide

Chapter 3. Pharmacophore-based Virtual Screening in Drug Discovery

Chemical informatics and target identification in a zebrafish phenotypic screen.

Comparative analysis of protein-bound ligand conformations with respect to catalyst's conformational space subsampling algorithms

Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations

Design, synthesis and SAR analysis of novel selective sigma1 ligands (Part 2).

Design, synthesis, and SAR analysis of novel selective sigma1 ligands.

Development and Validation of an In Silico P450 Profiler Based on Pharmacophore Models

Discovery of high-affinity ligands of sigma1 receptor, ERG2, and emopamil binding protein by pharmacophore modeling and virtual screening

Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries

Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening

Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening

Fast and efficient in silico 3D screening: toward maximum computational efficiency of pharmacophore-based and shape-based approaches

High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening

Human rhinovirus 3C protease: generation of pharmacophore models for peptidic and nonpeptidic inhibitors and their application in virtual screening.

Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening

In silico molecular comparisons of C. elegans and mammalian pharmacology identify distinct targets that regulate feeding

Influence of the conditions in pharmacophore generation, scoring, and 3D database search for chemical feature-based pharmacophore models: one application study of ETA- and ETB-selective antagonists.

Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models

Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening†

Pharmacophore modeling and in silico screening for new P450 19 (aromatase) inhibitors

Predicting new molecular targets for known drugs

Quantifying biogenic bias in screening libraries

Rapid behavior-based identification of neuroactive small molecules in the zebrafish

Structure-activity relationship and multidrug resistance study of new S-trityl-L-cysteine derivatives as inhibitors of Eg5

Structure-activity relationship of S-trityl-L-cysteine analogues as inhibitors of the human mitotic kinesin Eg5.

Structure-activity relationships and molecular docking of novel dihydropyrimidine-based mitotic Eg5 inhibitors.

Structure-based optimization of benzoic acids as inhibitors of protein tyrosine phosphatase 1B and low molecular weight protein tyrosine phosphatase.

Synthesis and Biological Evaluation of the 1-Arylpyrazole Class of σ1 Receptor Antagonists: Identification of 4-{2-[5-Methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yloxy]ethyl}morpholine (S1RA, E-52862) ⬇️

Synthesis, activity and molecular modeling of a new series of chromones as low molecular weight protein tyrosine phosphatase inhibitors.

Synthesis, induced-fit docking investigations, and in vitro aldose reductase inhibitory activity of non-carboxylic acid containing 2,4-thiazolidinedione derivatives.

The UV-filter benzophenone-1 inhibits 17beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals.

The discovery of new 11beta-hydroxysteroid dehydrogenase type 1 inhibitors by common feature pharmacophore modeling and virtual screening