Lista de obras - Thierry Langer - Dominio Público Uruguay

5-Arylidene-2,4-thiazolidinediones as inhibitors of protein tyrosine phosphatases

artículo científico publicado en 2007

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

artículo científico publicado en 2009

A 3D QSAR study of monoamino oxidase-B inhibitors using the chemical function based pharmacophore generation approach.

artículo científico publicado en 2001

A Molecular Dynamics-Shared Pharmacophore Approach to Boost Early-Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator-Activated Receptor α.

artículo científico publicado en 2017

A Novel Dopamine Transporter Inhibitor CE-123 Improves Cognitive Flexibility and Maintains Impulsivity in Healthy Male Rats.

artículo científico publicado en 2017

A Robust, Eco-Friendly Access to Secondary Thioamides through the Addition of Organolithium Reagents to Isothiocyanates in Cyclopentyl Methyl Ether (CPME)

artículo científico publicado en 2015

A daily single dose of a novel modafinil analogue CE-123 improves memory acquisition and memory retrieval.

artículo científico publicado en 2018

A heterocyclic compound CE-103 inhibits dopamine reuptake and modulates dopamine transporter and dopamine D1-D3 containing receptor complexes

artículo científico publicado en 2015

A novel heterocyclic compound improves working memory in the radial arm maze and modulates the dopamine receptor D1R in frontal cortex of the Sprague-Dawley rat.

artículo científico publicado en 2017

A novel heterocyclic compound targeting the dopamine transporter improves performance in the radial arm maze and modulates dopamine receptors D1-D3.

artículo científico publicado en 2016

Accessing biological actions of Ganoderma secondary metabolites by in silico profiling

artículo científico publicado en 2015

Acetylcholinesterase inhibitory activity of scopolin and scopoletin discovered by virtual screening of natural products

artículo científico publicado en 2004

Application of the in combo screening approach for the discovery of non-alkaloid acetylcholinesterase inhibitors from Cichorium intybus

artículo científico publicado en 2005

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

artículo científico publicado en 2010

Azinyl and diazinyl hydrazones derived from aryl N-heteroaryl ketones: synthesis and antiproliferative activity

artículo científico publicado en 1997

Barbituric acid derivative BAS 02104951 inhibits PKCε, PKCη, PKCε/RACK2 interaction, Elk-1 phosphorylation in HeLa and PKCε and η translocation in PC3 cells following TPA-induction

artículo científico publicado en 2010

Building a model of interaction at the NK-2 receptors: Polycondensed heterocycles containing the pyrimidoindole skeleton

Chemical feature-based pharmacophores and virtual library screening for discovery of new leads.

artículo científico publicado en 2003

Chemical function based pharmacophore generation of endothelin-A selective receptor antagonists

artículo científico publicado en 2004

Chemoselective Homologation-Deoxygenation Strategy Enabling the Direct Conversion of Carbonyls into (n+1)-Halomethyl-Alkanes

scientific article published on 10 September 2020

Chemoselective Schwartz Reagent Mediated Reduction of Isocyanates to Formamides.

artículo científico publicado en 2016

Combining ethnopharmacology and virtual screening for lead structure discovery: COX-inhibitors as application example.

artículo científico publicado en 2004

Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations.

artículo científico publicado en 2017

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

artículo científico publicado en 2005

Comparative enzymology of 11beta-hydroxysteroid dehydrogenase type 1 from six species

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

Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations

artículo científico publicado en 2016

Conserved Ca2+-antagonist-binding properties and putative folding structure of a recombinant high-affinity dihydropyridine-binding domain.

artículo científico publicado en 2000

Cytotoxicity Of Chalcone Of Eugenia aquea Burm F. Leaves Against T47D Breast Cancer Cell Lines And Its Prediction As An Estrogen Receptor Antagonist Based On Pharmacophore-Molecular Dynamics Simulation

artículo científico publicado en 2019

DNA minor groove pharmacophores describing sequence specific properties

artículo científico publicado en 2007

Design, Virtual Screening, and Synthesis of Antagonists of αIIbβ3 as Antiplatelet Agents

artículo científico publicado en 2015

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

Discovering COX-inhibiting constituents of Morus root bark: activity-guided versus computer-aided methods

artículo científico publicado en 2005

Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction

artículo científico publicado en 2016

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

Efficient Access to All-Carbon Quaternary and Tertiary α-Functionalized Homoallyl-type Aldehydes from Ketones

artículo científico publicado en 2017

Efficient overlay of small organic molecules using 3D pharmacophores

artículo científico publicado en 2006

Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates.

artículo científico publicado en 2008

Epidermis-type lipoxygenase 3 regulates adipocyte differentiation and peroxisome proliferator-activated receptor gamma activity

scientific journal article

Evaluating the stability of pharmacophore features using molecular dynamics simulations

article

Evaluation of in vitro aldose redutase inhibitory activity of 5-arylidene-2,4-thiazolidinediones

scientific article published on 06 May 2007

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection--what can we learn from earlier mistakes?

artículo científico publicado en 2008

Evidence and isolation of tetrahedral intermediates formed upon the addition of lithium carbenoids to Weinreb amides and N-acylpyrroles.

artículo científico publicado en 2017

Exploiting a "Beast" in Carbenoid Chemistry: Development of a Straightforward Direct Nucleophilic Fluoromethylation Strategy

artículo científico publicado en 2017

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

artículo científico publicado en 2007

Fluoxetine Inhibits Enterovirus Replication by Targeting the Viral 2C Protein in a Stereospecific Manner

artículo científico publicado en 2019

Further studies on imidazo[4,5-b]pyridine AT1 angiotensin II receptor antagonists. Effects of the transformation of the 4-phenylquinoline backbone into 4-phenylisoquinolinone or 1-phenylindene scaffolds

scientific article published on 01 November 2006

GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognition.

artículo científico publicado en 2006

Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening

article

Heterocyclic Analogues of Modafinil as Novel, Atypical Dopamine Transporter Inhibitors.

artículo científico publicado en 2017

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

artículo científico publicado en 2006

Highly efficient synthesis of functionalized α-oxyketones via Weinreb amides homologation with α-oxygenated organolithiums

artículo científico publicado en 2016

Hit finding: towards 'smarter' approaches

artículo científico publicado en 2009

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

artículo científico publicado en 2005

Hydrogen-bonding patterns of minor groove-binder-DNA complexes reveal criteria for discovery of new scaffolds

artículo científico publicado en 2009

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

artículo científico publicado en 2011

Identification of the putative binding pocket of valerenic acid on GABAA receptors using docking studies and site-directed mutagenesis.

artículo científico publicado en 2015

Impact of scoring functions on enrichment in docking-based virtual screening: an application study on renin inhibitors.

artículo científico publicado en 2004

In silico screening with benzofurane- and benzopyrane-type MDR-modulators

artículo científico publicado en 2003

In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens ⬇️

artículo científico publicado en 2008

In vitro opioid activity profiles of 6-amino acid substituted derivatives of 14-O-methyloxymorphone

artículo científico publicado en 2004

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

Influenza virus neuraminidase inhibitors: generation and comparison of structure-based and common feature pharmacophore hypotheses and their application in virtual screening.

artículo científico publicado en 2004

Inhibitors of prolyl endopeptidase: characterization of the pharmacophoric pattern using conformational analysis and 3D-QSAR

artículo científico publicado en 1993

Integrated in silico tools for exploiting the natural products' bioactivity.

artículo científico publicado en 2006

Lead identification for modulators of multidrug resistance based on in silico screening with a pharmacophoric feature model

artículo científico publicado en 2004

LigandScout Remote: A New User-Friendly Interface for HPC and Cloud Resources

artículo científico publicado en 2018

LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters

artículo científico publicado en 2005

Long chain diamines inhibit growth of C6 glioma cells according to their hydrophobicity. An in vitro and molecular modeling study.

artículo científico publicado en 2000

Mapping and fitting the peripheral benzodiazepine receptor binding site by carboxamide derivatives. Comparison of different approaches to quantitative ligand-receptor interaction modeling

artículo científico publicado en 2001

Modular and Chemoselective Strategy for the Direct Access to α-Fluoroepoxides and Aziridines via the Addition of Fluoroiodomethyllithium to Carbonyl-Like Compounds

scientific article published on 02 January 2019

Molecular Docking and 3D-Pharmacophore Modeling to Study the Interactions of Chalcone Derivatives with Estrogen Receptor Alpha

artículo científico publicado en 2017

Molecular structure and dynamics of some potent 5-HT3 receptor antagonists. Insight into the interaction with the receptor

artículo científico publicado en 1996

Molecule-pharmacophore superpositioning and pattern matching in computational drug design

artículo científico publicado en 2007

Morphinans and isoquinolines: acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors.

artículo científico publicado en 2010

Non-peptide angiotensin II receptor antagonists: chemical feature based pharmacophore identification

artículo científico publicado en 2003

Novel potent and selective central 5-HT3 receptor ligands provided with different intrinsic efficacy. 1. Mapping the central 5-HT3 receptor binding site by arylpiperazine derivatives.

artículo científico publicado en 1998

Novel, potent, and selective 5-HT3 receptor antagonists based on the arylpiperazine skeleton: synthesis, structure, biological activity, and comparative molecular field analysis studies.

artículo científico publicado en 1995

On the bioisosteric potential of diazines: diazine analogues of the combined thromboxane A2 receptor antagonist and synthetase inhibitor Ridogrel

artículo científico publicado en 1996

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 definition and 3D searches

artículo científico publicado en 2004

Pharmacophore identification, in silico screening, and virtual library design for inhibitors of the human factor Xa.

artículo científico publicado en 2005

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

artículo científico publicado en 2006

Pharmacophore modeling and parallel screening for PPAR ligands

article

Pharmacophore modeling, docking, and principal component analysis based clustering: combined computer-assisted approaches to identify new inhibitors of the human rhinovirus coat protein.

artículo científico publicado en 2005

Pharmacophore modelling: applications in drug discovery

artículo científico publicado en 2006

Pharmacophore-based discovery of 2-(phenylamino)aceto-hydrazides as potent eosinophil peroxidase (EPO) inhibitors

artículo científico publicado en 2018

Pharmacophores for medicinal chemists: a personal view.

artículo científico publicado en 2011

Pharmacophores in Drug Research.

artículo científico publicado en 2010

Predicting drug metabolism induction in silico

artículo científico publicado en 2006

R-Modafinil exerts weak effects on spatial memory acquisition and dentate gyrus synaptic plasticity.

artículo científico publicado en 2017

Rational drug design paradigms: the odyssey for designing better drugs.

artículo científico publicado en 2015

Recent advancements on the use of 2-methyltetrahydrofuran in organometallic chemistry

artículo científico publicado en 2016

Recognizing pitfalls in virtual screening: a critical review

artículo científico publicado en 2012

Sequence-specific positions of water molecules at the interface between DNA and minor groove binders

artículo científico publicado en 2008

Strategies for efficient lead structure discovery from natural products.

artículo científico publicado en 2006

Structure-Activity Relationships of Novel Thiazole-Based Modafinil Analogues Acting at Monoamine Transporters

scientific article published on 30 December 2019

Structure-activity relationships and molecular modelling of 5-arylidene-2,4-thiazolidinediones active as aldose reductase inhibitors

artículo científico publicado en 2005

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

Structure-based pharmacophore design and virtual screening for novel angiotensin converting enzyme 2 inhibitors

artículo científico publicado en 2006

Structure-based virtual screening for the discovery of natural inhibitors for human rhinovirus coat protein

artículo científico publicado en 2008

Synthesis and molecular modeling of new 1-aryl-3-[4-arylpiperazin-1-yl]-1-propane derivatives with high affinity at the serotonin transporter and at 5-HT(1A) receptors

artículo científico publicado en 2002

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, biological evaluation and 3D-QSAR of 1,3,5-trisubstituted-4,5-dihydro-(1H)-pyrazole derivatives as potent and highly selective monoamine oxidase A inhibitors.

artículo científico publicado en 2006

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

Synthesis, semipreparative HPLC separation, biological evaluation, and 3D-QSAR of hydrazothiazole derivatives as human monoamine oxidase B inhibitors

artículo científico publicado en 2010

Taspine: bioactivity-guided isolation and molecular ligand-target insight of a potent acetylcholinesterase inhibitor from Magnolia x soulangiana ⬇️

artículo científico publicado en 2006

The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery

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

The identification of ligand features essential for PXR activation by pharmacophore modeling

artículo científico publicado en 2005

Thienoquinolines as novel disruptors of the PKCε/RACK2 protein-protein interaction

artículo científico publicado en 2014

Virtual screening for the discovery of bioactive natural products

artículo científico publicado en 2008

Virtual screening: an effective tool for lead structure discovery?

artículo científico publicado en 2001

Why drugs fail--a study on side effects in new chemical entities.

artículo científico publicado en 2005

Why is 11beta-hydroxysteroid dehydrogenase type 1 facing the endoplasmic reticulum lumen? Physiological relevance of the membrane topology of 11beta-HSD1.

artículo científico publicado en 2006

Lista de obras de Thierry Langer

5-Arylidene-2,4-thiazolidinediones as inhibitors of protein tyrosine phosphatases

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

A 3D QSAR study of monoamino oxidase-B inhibitors using the chemical function based pharmacophore generation approach.

A Molecular Dynamics-Shared Pharmacophore Approach to Boost Early-Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator-Activated Receptor α.

A Novel Dopamine Transporter Inhibitor CE-123 Improves Cognitive Flexibility and Maintains Impulsivity in Healthy Male Rats.

A Robust, Eco-Friendly Access to Secondary Thioamides through the Addition of Organolithium Reagents to Isothiocyanates in Cyclopentyl Methyl Ether (CPME)

A daily single dose of a novel modafinil analogue CE-123 improves memory acquisition and memory retrieval.

A heterocyclic compound CE-103 inhibits dopamine reuptake and modulates dopamine transporter and dopamine D1-D3 containing receptor complexes

A novel heterocyclic compound improves working memory in the radial arm maze and modulates the dopamine receptor D1R in frontal cortex of the Sprague-Dawley rat.

A novel heterocyclic compound targeting the dopamine transporter improves performance in the radial arm maze and modulates dopamine receptors D1-D3.

Accessing biological actions of Ganoderma secondary metabolites by in silico profiling

Acetylcholinesterase inhibitory activity of scopolin and scopoletin discovered by virtual screening of natural products

Application of the in combo screening approach for the discovery of non-alkaloid acetylcholinesterase inhibitors from Cichorium intybus

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

Azinyl and diazinyl hydrazones derived from aryl N-heteroaryl ketones: synthesis and antiproliferative activity

Barbituric acid derivative BAS 02104951 inhibits PKCε, PKCη, PKCε/RACK2 interaction, Elk-1 phosphorylation in HeLa and PKCε and η translocation in PC3 cells following TPA-induction

Building a model of interaction at the NK-2 receptors: Polycondensed heterocycles containing the pyrimidoindole skeleton

Chemical feature-based pharmacophores and virtual library screening for discovery of new leads.

Chemical function based pharmacophore generation of endothelin-A selective receptor antagonists

Chemoselective Homologation-Deoxygenation Strategy Enabling the Direct Conversion of Carbonyls into (n+1)-Halomethyl-Alkanes

Chemoselective Schwartz Reagent Mediated Reduction of Isocyanates to Formamides.

Combining ethnopharmacology and virtual screening for lead structure discovery: COX-inhibitors as application example.

Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations.

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

Comparative enzymology of 11beta-hydroxysteroid dehydrogenase type 1 from six species

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

Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations

Conserved Ca2+-antagonist-binding properties and putative folding structure of a recombinant high-affinity dihydropyridine-binding domain.

Cytotoxicity Of Chalcone Of Eugenia﻿ aquea Burm F. Leaves Against T47D Breast Cancer Cell Lines And Its Prediction As An Estrogen Receptor Antagonist Based On Pharmacophore-Molecular Dynamics Simulation

DNA minor groove pharmacophores describing sequence specific properties

Design, Virtual Screening, and Synthesis of Antagonists of αIIbβ3 as Antiplatelet Agents

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

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

Discovering COX-inhibiting constituents of Morus root bark: activity-guided versus computer-aided methods

Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction

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

Efficient Access to All-Carbon Quaternary and Tertiary α-Functionalized Homoallyl-type Aldehydes from Ketones

Efficient overlay of small organic molecules using 3D pharmacophores

Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates.

Epidermis-type lipoxygenase 3 regulates adipocyte differentiation and peroxisome proliferator-activated receptor gamma activity

Evaluating the stability of pharmacophore features using molecular dynamics simulations

Evaluation of in vitro aldose redutase inhibitory activity of 5-arylidene-2,4-thiazolidinediones

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection--what can we learn from earlier mistakes?

Evidence and isolation of tetrahedral intermediates formed upon the addition of lithium carbenoids to Weinreb amides and N-acylpyrroles.

Exploiting a "Beast" in Carbenoid Chemistry: Development of a Straightforward Direct Nucleophilic Fluoromethylation Strategy

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

Fluoxetine Inhibits Enterovirus Replication by Targeting the Viral 2C Protein in a Stereospecific Manner

Further studies on imidazo[4,5-b]pyridine AT1 angiotensin II receptor antagonists. Effects of the transformation of the 4-phenylquinoline backbone into 4-phenylisoquinolinone or 1-phenylindene scaffolds

GBPM: GRID-based pharmacophore model: concept and application studies to protein-protein recognition.

Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening

Heterocyclic Analogues of Modafinil as Novel, Atypical Dopamine Transporter Inhibitors.

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

Highly efficient synthesis of functionalized α-oxyketones via Weinreb amides homologation with α-oxygenated organolithiums

Hit finding: towards 'smarter' approaches

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

Hydrogen-bonding patterns of minor groove-binder-DNA complexes reveal criteria for discovery of new scaffolds

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

Identification of the putative binding pocket of valerenic acid on GABAA receptors using docking studies and site-directed mutagenesis.

Impact of scoring functions on enrichment in docking-based virtual screening: an application study on renin inhibitors.

In silico screening with benzofurane- and benzopyrane-type MDR-modulators

In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens ⬇️

In vitro opioid activity profiles of 6-amino acid substituted derivatives of 14-O-methyloxymorphone

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.

Influenza virus neuraminidase inhibitors: generation and comparison of structure-based and common feature pharmacophore hypotheses and their application in virtual screening.

Inhibitors of prolyl endopeptidase: characterization of the pharmacophoric pattern using conformational analysis and 3D-QSAR

Integrated in silico tools for exploiting the natural products' bioactivity.

Lead identification for modulators of multidrug resistance based on in silico screening with a pharmacophoric feature model

LigandScout Remote: A New User-Friendly Interface for HPC and Cloud Resources

LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters

Long chain diamines inhibit growth of C6 glioma cells according to their hydrophobicity. An in vitro and molecular modeling study.

Mapping and fitting the peripheral benzodiazepine receptor binding site by carboxamide derivatives. Comparison of different approaches to quantitative ligand-receptor interaction modeling

Modular and Chemoselective Strategy for the Direct Access to α-Fluoroepoxides and Aziridines via the Addition of Fluoroiodomethyllithium to Carbonyl-Like Compounds

Molecular Docking and 3D-Pharmacophore Modeling to Study the Interactions of Chalcone Derivatives with Estrogen Receptor Alpha

Molecular structure and dynamics of some potent 5-HT3 receptor antagonists. Insight into the interaction with the receptor

Molecule-pharmacophore superpositioning and pattern matching in computational drug design

Morphinans and isoquinolines: acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors.

Cytotoxicity Of Chalcone Of Eugenia aquea Burm F. Leaves Against T47D Breast Cancer Cell Lines And Its Prediction As An Estrogen Receptor Antagonist Based On Pharmacophore-Molecular Dynamics Simulation