Lista de obras - Antti Poso - Dominio Público Uruguay

1,3,4-Oxadiazol-2-ones as fatty-acid amide hydrolase and monoacylglycerol lipase inhibitors: Synthesis, in vitro evaluation and insight into potency and selectivity determinants by molecular modelling.

artículo científico publicado en 2013

3-Heterocycle-phenyl N-alkylcarbamates as FAAH inhibitors: design, synthesis and 3D-QSAR studies.

artículo científico publicado en 2010

A MYC-aurora kinase A protein complex represents an actionable drug target in p53-altered liver cancer

artículo científico publicado en 2016

A comparative molecular field analysis of cytochrome P450 2A5 and 2A6 inhibitors

artículo científico publicado en 2001

A rhodopsin-based model for melatonin recognition at its G protein-coupled receptor

artículo científico publicado en 1996

A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods

artículo científico publicado en 2003

Acylated 1H-1,2,4-Triazol-5-amines Targeting Human Coagulation Factor XIIa and Thrombin: Conventional and Microscale Synthesis, Anticoagulant Properties, and Mechanism of Action

artículo científico publicado en 2020

Amino acids important for ligand specificity of the human constitutive androstane receptor

artículo científico publicado en 2004

An empirical and theoretical study on mechanisms of mutagenic activity of hydrazine compounds

artículo científico publicado en 1995

An in silico approach to discovering novel inhibitors of human sirtuin type 2.

artículo científico publicado en 2004

Antimicrobial and Antifungal Activity of Rare Substituted 1,2,3-Thiaselenazoles and Corresponding Matched Pair 1,2,3-Dithiazoles

scientific article published on 01 July 2020

Assessment of mutation probabilities of KRAS G12 missense mutants and their long-timescale dynamics by atomistic molecular simulations and Markov state modeling

artículo científico publicado en 2018

BRUTUS: optimization of a grid-based similarity function for rigid-body molecular superposition. 1. Alignment and virtual screening applications.

artículo científico publicado en 2005

BRUTUS: optimization of a grid-based similarity function for rigid-body molecular superposition. II. Description and characterization

artículo científico publicado en 2006

Binding Affinity via Docking: Fact and Fiction.

artículo científico publicado en 2018

Centmitor-1, a novel acridinyl-acetohydrazide, possesses similar molecular interaction field and antimitotic cellular phenotype as rigosertib, on 01910.Na

artículo científico publicado en 2014

Changes in solid-state structure of cyclophosphamide monohydrate induced by mechanical treatment and storage

artículo científico publicado en 1995

Characterization of the binding properties of SIRT2 inhibitors with a N-(3-phenylpropenoyl)-glycine tryptamide backbone.

artículo científico publicado en 2008

Characterization of the sulfhydryl-sensitive site in the enzyme responsible for hydrolysis of 2-arachidonoyl-glycerol in rat cerebellar membranes

artículo científico publicado en 2005

Chiral 1,3,4-oxadiazol-2-ones as highly selective FAAH inhibitors

artículo científico publicado en 2013

Chiral 3-(4,5-dihydrooxazol-2-yl)phenyl alkylcarbamates as novel FAAH inhibitors: Insight into FAAH enantioselectivity by molecular docking and interaction fields.

artículo científico publicado en 2009

Common and Distinct Interactions of Chemical Inhibitors with Cytochrome P450 CYP1A2, CYP2A6 and CYP2B6 Enzymes

artículo científico publicado en 2015

Comparative and pharmacophore model for deacetylase SIRT1

artículo científico publicado en 2006

Comparative molecular field analysis and molecular dynamics studies of α/β hydrolase domain containing 6 (ABHD6) inhibitors

artículo científico publicado en 2015

Comparing the quality and predictiveness between 3D QSAR models obtained from manual and automated alignment

artículo científico publicado en 2004

Comparison of homology models and X-ray structures of the nuclear receptor CAR: assessing the structural basis of constitutive activity

artículo científico publicado en 2006

Comparison of structure fingerprint and molecular interaction field based methods in explaining biological similarity of small molecules in cell-based screens

artículo científico publicado en 2008

Comprehensive data-driven analysis of the impact of chemoinformatic structure on the genome-wide biological response profiles of cancer cells to 1159 drugs

artículo científico publicado en 2012

Constitutive activity and ligand-dependent activation of the nuclear receptor CAR-insights from molecular dynamics simulations

artículo científico publicado en 2011

Correlation between calculated molecular descriptors of excipient amino acids and experimentally observed thermal stability of lysozyme.

artículo científico publicado en 2017

Critical comparison of virtual screening methods against the MUV data set.

artículo científico publicado en 2009

DPD-Inspired Discovery of Novel LsrK Kinase Inhibitors: An Opportunity To Fight Antimicrobial Resistance

scientific article published on 04 March 2019

Deep Transferable Compound Representation across Domains and Tasks for Low Data Drug Discovery

scientific article published on 08 November 2019

Deformation behaviors of tolbutamide, hydroxypropyl-beta-cyclodextrin, and their dispersions

scientific article published on 01 August 2000

Deregulated hepsin protease activity confers oncogenicity by concomitantly augmenting HGF/MET signalling and disrupting epithelial cohesion.

artículo científico publicado en 2015

Design and Analysis of the 4-Anilinoquin(az)oline Kinase Inhibition Profiles of GAK/SLK/STK10 Using Quantitative Structure-Activity Relationships

artículo científico publicado en 2019

Design, synthesis, and biological evaluation of 2,4-dihydropyrano[2,3-c]pyrazole derivatives as autotaxin inhibitors.

artículo científico publicado en 2017

Development of Pharmacophore Model for Indeno[1,2-b]indoles as Human Protein Kinase CK2 Inhibitors and Database Mining

artículo científico publicado en 2017

Development of a 3D model for the human cannabinoid CB1 receptor.

artículo científico publicado en 2004

Dicarboxylic acid azacycle l-prolyl-pyrrolidine amides as prolyl oligopeptidase inhibitors and three-dimensional quantitative structure-activity relationship of the enzyme-inhibitor interactions.

artículo científico publicado en 2005

Direct pathway cloning and expression of the radiosumin biosynthetic gene cluster

artículo científico publicado en 2023

Discovering inhibitors of human sirtuin type 2: novel structural scaffolds

artículo científico publicado en 2006

Discovery of Small Molecules Targeting the Synergy of Cardiac Transcription Factors GATA4 and NKX2-5.

artículo científico publicado en 2017

Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase.

artículo científico publicado en 2008

Discovery of novel cannabinoid receptor ligands by a virtual screening approach: further development of 2,4,6-trisubstituted 1,3,5-triazines as CB2 agonists.

artículo científico publicado en 2012

Discovery of salermide-related sirtuin inhibitors: binding mode studies and antiproliferative effects in cancer cells including cancer stem cells

artículo científico publicado en 2012

Discovery of substituted sulfonamides and thiazolidin-4-one derivatives as agonists of human constitutive androstane receptor

artículo científico publicado en 2008

Drug release from starch-acetate microparticles and films with and without incorporated alpha-amylase.

artículo científico publicado en 2004

Evaluation of Substituted 1,2,3-Dithiazoles as Inhibitors of the Feline Immunodeficiency Virus (FIV) Nucleocapsid Protein via a Proposed Zinc Ejection Mechanism.

artículo científico publicado en 2016

Evaluation of the antiviral efficacy of bis[1,2]dithiolo[1,4]thiazines and bis[1,2]dithiolopyrrole derivatives against the nucelocapsid protein of the Feline Immunodeficiency Virus (FIV) as a model for HIV infection.

artículo científico publicado en 2014

Exploring the chemical space for freeze-drying excipients

scientific article published on 27 May 2019

Fatty acid amide hydrolase inhibitors from virtual screening of the endocannabinoid system

artículo científico publicado en 2006

FieldChopper, a new tool for automatic model generation and virtual screening based on molecular fields.

artículo científico publicado en 2008

Identification of WIN55212-3 as a competitive neutral antagonist of the human cannabinoid CB2 receptor

artículo científico publicado en 2005

Identification of inhibitors of the nicotine metabolising CYP2A6 enzyme--an in silico approach

artículo científico publicado en 2007

Identification of novel CYP2A6 inhibitors by virtual screening

artículo científico publicado en 2011

Identification of novel SIRT3 inhibitor scaffolds by virtual screening

artículo científico publicado en 2013

Identification of structural features in chemicals associated with cancer drug response: a systematic data-driven analysis.

artículo científico publicado en 2014

In Vitro and in Silico Evaluation of Bikaverin as a Potent Inhibitor of Human Protein Kinase CK2

artículo científico publicado en 2019

Increasing the Throughput of Shape-Based Virtual Screening with GPU Processing and Single Conformation Databases

artículo científico publicado en 2010

Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship

artículo científico publicado en 2008

Integrative and personalized QSAR analysis in cancer by kernelized Bayesian matrix factorization

artículo científico publicado en 2014

Investigation of the Pentathiepin Functionality as an Inhibitor of Feline Immunodeficiency Virus (FIV) via a Potential Zinc Ejection Mechanism, as a Model for HIV Infection

scientific article published on 25 January 2019

LXRα activation and Raf inhibition trigger lethal lipotoxicity in liver cancer

artículo científico publicado en 2021

Ligand Accessibility Insights to the Dengue Virus NS3-NS2B Protease Assessed by Long-Timescale Molecular Dynamics Simulations

artículo científico publicado en 2021

Ligand recognition by drug-activated nuclear receptors PXR and CAR: structural, site-directed mutagenesis and molecular modeling studies.

artículo científico publicado en 2006

Ligand- and Structure-Based Approaches of Escherichia coli FabI Inhibition by Triclosan Derivatives: From Chemical Similarity to Protein Dynamics Influence

scientific article published on 07 November 2019

Molecular determinants of steroid inhibition for the mouse constitutive androstane receptor.

artículo científico publicado en 2003

Molecular dynamics simulations for human CAR inverse agonists.

artículo científico publicado en 2012

Molecular dynamics simulations of the human CAR ligand-binding domain: deciphering the molecular basis for constitutive activity

artículo científico publicado en 2004

More potent inhibition of human CYP2A6 than mouse CYP2A5 enzyme activities by derivatives of phenylethylamine and benzaldehyde

artículo científico publicado en 2003

Multi-Component Protein - Protein Docking Based Protocol with External Scoring for Modeling Dimers of G Protein-Coupled Receptors

artículo científico publicado en 2015

Mutation of Cys242 of human monoacylglycerol lipase disrupts balanced hydrolysis of 1- and 2-monoacylglycerols and selectively impairs inhibitor potency

artículo científico publicado en 2013

N(epsilon)-Modified lysine containing inhibitors for SIRT1 and SIRT2.

artículo científico publicado en 2010

N(epsilon)-thioacetyl-lysine-containing tri-, tetra-, and pentapeptides as SIRT1 and SIRT2 inhibitors.

artículo científico publicado en 2009

N,N'-Bisbenzylidenebenzene-1,4-diamines and N,N'-Bisbenzylidenenaphthalene-1,4-diamines as Sirtuin Type 2 (SIRT2) Inhibitors

scientific article published on 01 December 2006

N-(3-(4-Hydroxyphenyl)-propenoyl)-amino acid tryptamides as SIRT2 inhibitors

scientific article published on 13 February 2007

New in vitro tools to study human constitutive androstane receptor (CAR) biology: discovery and comparison of human CAR inverse agonists

artículo científico publicado en 2011

New potent and selective cytochrome P450 2B6 (CYP2B6) inhibitors based on three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis

artículo científico publicado en 2007

New, non-quinone fluorogeldanamycin derivatives strongly inhibit Hsp90.

artículo científico publicado en 2015

Novel epidithiodiketopiperazines as anti-viral zinc ejectors of the Feline Immunodeficiency Virus (FIV) nucleocapsid protein as a model for HIV infection

artículo científico publicado en 2019

Novel fused tetrathiocines as antivirals that target the nucleocapsid zinc finger containing protein of the feline immunodeficiency virus (FIV) as a model of HIV infection.

artículo científico publicado en 2014

Oxadiazole-carbonylaminothioureas as SIRT1 and SIRT2 inhibitors.

artículo científico publicado en 2008

Partial least square projections to latent structures analysis (PLS) in evaluating and predicting drug release from starch acetate matrix tablets

artículo científico publicado en 2005

Peptides and Pseudopeptides as SIRT6 Deacetylation Inhibitors

artículo científico publicado en 2012

Pharmacological and molecular studies on the interaction of varenicline with different nicotinic acetylcholine receptor subtypes. Potential mechanism underlying partial agonism at human α4β2 and α3β4 subtypes

artículo científico publicado en 2014

Piperazine and piperidine triazole ureas as ultrapotent and highly selective inhibitors of monoacylglycerol lipase

artículo científico publicado en 2013

Potent Inhibitor of Human Trypsins from the Aeruginosin Family of Natural Products

artículo científico publicado en 2021

Potent and selective N-(4-sulfamoylphenyl)thiourea-based GPR55 agonists

artículo científico publicado en 2015

Predicting plasticization efficiency from three-dimensional molecular structure of a polymer plasticizer

artículo científico publicado en 2001

Predicting the drug concentration in starch acetate matrix tablets from ATR-FTIR spectra using multi-way methods

artículo científico publicado en 2007

Prediction of contact angle for pharmaceutical solids from their molecular structure

scientific article published on 01 April 2005

Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors

artículo científico publicado en 2005

Predictive value of comparative molecular field analysis modelling of naphthalene inhibition of human CYP2A6 and mouse CYP2A5 enzymes

artículo científico publicado en 2003

Pronounced differences in inhibition potency of lactone and non-lactone compounds for mouse and human coumarin 7-hydroxylases (CYP2A5 and CYP2A6)

artículo científico publicado en 2000

Pyridinylimidazoles as dual glycogen synthase kinase 3β/p38α mitogen-activated protein kinase inhibitors

artículo científico publicado en 2019

Quantitative insight into the design of compounds recognized by the L-type amino acid transporter 1 (LAT1).

artículo científico publicado en 2014

Quantitative insights for the design of substrate-based SIRT1 inhibitors

artículo científico publicado en 2014

Quantitative structure-activity relationship analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme.

artículo científico publicado en 2005

Robust Hydrolysis of Prostaglandin Glycerol Esters by Human Monoacylglycerol Lipase (MAGL)

artículo científico publicado en 2014

SARS-CoV-2-host proteome interactions for antiviral drug discovery

artículo científico publicado en 2021

Screening of various hormone-sensitive lipase inhibitors as endocannabinoid-hydrolyzing enzyme inhibitors.

artículo científico publicado en 2009

Structural Characterization of LsrK as a Quorum Sensing Target and a Comparison between X-ray and Homology Models

artículo científico publicado en 2021

Structural and Functional Characterization of Malate Synthase G from Opportunistic Pathogen Pseudomonas aeruginosa

artículo científico publicado en 2017

Structural review of PPARγ in complex with ligands: Cartesian- and dihedral angle principal component analyses of X-ray crystallographic data.

artículo científico publicado en 2017

Structural studies, homology modeling and molecular docking of novel non-competitive antagonists of GluK1/GluK2 receptors

artículo científico publicado en 2013

Structure-Based Virtual Screening for Dopamine D2 Receptor Ligands as Potential Antipsychotics

artículo científico publicado en 2016

Structure-Based Virtual Screening of LsrK Kinase Inhibitors to Target Quorum Sensing

artículo científico publicado en 2018

Structure-activity relationship study of compounds binding to large amino acid transporter 1 (LAT1) based on pharmacophore modeling and in situ rat brain perfusion

artículo científico publicado en 2012

Structure-based design of pseudopeptidic inhibitors for SIRT1 and SIRT2

scientific article published on 07 September 2011

Structure-based molecular modeling approaches to GPCR oligomerization

artículo científico publicado en 2013

Studying the catechol binding cavity in comparative models of human dopamine D2 receptor.

artículo científico publicado en 2010

Substrate-dependent, non-hyperbolic kinetics of pig brain prolyl oligopeptidase and its tight binding inhibition by JTP-4819.

artículo científico publicado en 2002

Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery

scientific article published on 12 March 2017

Synthesis and CB1 receptor activities of dimethylheptyl derivatives of 2-arachidonoyl glycerol (2-AG) and 2-arachidonyl glyceryl ether (2-AGE).

artículo científico publicado en 2006

Synthesis and SAR studies of 2-oxoquinoline derivatives as CB2 receptor inverse agonists.

artículo científico publicado en 2006

Synthesis and characterization of the novel fluorescent prolyl oligopeptidase inhibitor 4-fluoresceinthiocarbamoyl-6-aminocaproyl-L-prolyl-2(S)-(hydroxyacetyl)pyrrolidine

artículo científico publicado en 2005

Synthesis and comparison of substituted 1,2,3-dithiazole and 1,2,3-thiaselenazole as inhibitors of the feline immunodeficiency virus (FIV) nucleocapsid protein as a model for HIV infection

artículo científico publicado en 2019

Synthesis, in vitro and in vivo evaluation of 1,3,5-triazines as cannabinoid CB2 receptor agonists.

artículo científico publicado en 2014

Synthesis, in vitro and in vivo studies, and molecular modeling of N-alkylated dextromethorphan derivatives as non-competitive inhibitors of α3β4 nicotinic acetylcholine receptor

artículo científico publicado en 2014

Targeting extracellular and juxtamembrane FGFR2 mutations in chemotherapy-refractory cholangiocarcinoma

publication published on 03 September 2021

Targeting the cannabinoid CB2 receptor: modelling and structural determinants of CB2 selective ligands

artículo científico publicado en 2008

Targeting the cannabinoid CB2 receptor: mutations, modeling and development of CB2 selective ligands.

artículo científico publicado en 2005

Tetrahydroquinoline/4,5-Dihydroisoxazole Molecular Hybrids as Inhibitors of Breast Cancer Resistance Protein (BCRP/ABCG2)

artículo científico publicado en 2021

The Effects of Sequence Variation on Genome-wide NRF2 Binding--New Target Genes and Regulatory SNPs

artículo científico publicado en 2016

The Universal 3D QSAR Model for Dopamine D2 Receptor Antagonists

scientific article published on 14 September 2019

The autoinhibited state of MKK4: Phosphorylation, putative dimerization and R134W mutant studied by molecular dynamics simulations

artículo científico publicado en 2020

The effect of ligand-based tautomer and protomer prediction on structure-based virtual screening

artículo científico publicado en 2009

The effect of powder blend and tablet structure on drug release mechanisms of hydrophobic starch acetate matrix tablets.

artículo científico publicado en 2005

The functional role of cysteines adjacent to the NRY motif of the human MT1 melatonin receptor.

artículo científico publicado en 2005

The inner rod of virulence-associated type III secretion systems constitutes a needle adapter of one helical turn that is deeply integrated into the system's export apparatus

scientific article published on 26 June 2019

The use of molecular descriptors in the development of co-amorphous formulations

artículo científico publicado en 2018

Time-Dependent Inhibition of CYP2C19 by Isoquinoline Alkaloids: In Vitro and In Silico Analysis

artículo científico publicado en 2015

Ultrasound transmission technique as a potential tool for physical evaluation of monolithic matrix tablets

artículo científico publicado en 2008

Virtual Screening of Small Drug-Like Compounds Stimulating the Enzymatic Activity of Kallikrein-Related Peptidase 3 (KLK3).

artículo científico publicado en 2016

Virtual screening approach of sirtuin inhibitors results in two new scaffolds.

artículo científico publicado en 2015

Virtual screening of novel CB2 ligands using a comparative model of the human cannabinoid CB2 receptor.

artículo científico publicado en 2005

Whole grain intake associated molecule 5-aminovaleric acid betaine decreases β-oxidation of fatty acids in mouse cardiomyocytes

artículo científico publicado en 2018

Lista de obras de Antti Poso

1,3,4-Oxadiazol-2-ones as fatty-acid amide hydrolase and monoacylglycerol lipase inhibitors: Synthesis, in vitro evaluation and insight into potency and selectivity determinants by molecular modelling.

3-Heterocycle-phenyl N-alkylcarbamates as FAAH inhibitors: design, synthesis and 3D-QSAR studies.

A MYC-aurora kinase A protein complex represents an actionable drug target in p53-altered liver cancer

A comparative molecular field analysis of cytochrome P450 2A5 and 2A6 inhibitors

A rhodopsin-based model for melatonin recognition at its G protein-coupled receptor

A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods

Acylated 1H-1,2,4-Triazol-5-amines Targeting Human Coagulation Factor XIIa and Thrombin: Conventional and Microscale Synthesis, Anticoagulant Properties, and Mechanism of Action

Amino acids important for ligand specificity of the human constitutive androstane receptor

An empirical and theoretical study on mechanisms of mutagenic activity of hydrazine compounds

An in silico approach to discovering novel inhibitors of human sirtuin type 2.

Antimicrobial and Antifungal Activity of Rare Substituted 1,2,3-Thiaselenazoles and Corresponding Matched Pair 1,2,3-Dithiazoles

Assessment of mutation probabilities of KRAS G12 missense mutants and their long-timescale dynamics by atomistic molecular simulations and Markov state modeling

BRUTUS: optimization of a grid-based similarity function for rigid-body molecular superposition. 1. Alignment and virtual screening applications.

BRUTUS: optimization of a grid-based similarity function for rigid-body molecular superposition. II. Description and characterization

Binding Affinity via Docking: Fact and Fiction.

Centmitor-1, a novel acridinyl-acetohydrazide, possesses similar molecular interaction field and antimitotic cellular phenotype as rigosertib, on 01910.Na

Changes in solid-state structure of cyclophosphamide monohydrate induced by mechanical treatment and storage

Characterization of the binding properties of SIRT2 inhibitors with a N-(3-phenylpropenoyl)-glycine tryptamide backbone.

Characterization of the sulfhydryl-sensitive site in the enzyme responsible for hydrolysis of 2-arachidonoyl-glycerol in rat cerebellar membranes

Chiral 1,3,4-oxadiazol-2-ones as highly selective FAAH inhibitors

Chiral 3-(4,5-dihydrooxazol-2-yl)phenyl alkylcarbamates as novel FAAH inhibitors: Insight into FAAH enantioselectivity by molecular docking and interaction fields.

Common and Distinct Interactions of Chemical Inhibitors with Cytochrome P450 CYP1A2, CYP2A6 and CYP2B6 Enzymes

Comparative and pharmacophore model for deacetylase SIRT1

Comparative molecular field analysis and molecular dynamics studies of α/β hydrolase domain containing 6 (ABHD6) inhibitors

Comparing the quality and predictiveness between 3D QSAR models obtained from manual and automated alignment

Comparison of homology models and X-ray structures of the nuclear receptor CAR: assessing the structural basis of constitutive activity

Comparison of structure fingerprint and molecular interaction field based methods in explaining biological similarity of small molecules in cell-based screens

Comprehensive data-driven analysis of the impact of chemoinformatic structure on the genome-wide biological response profiles of cancer cells to 1159 drugs

Constitutive activity and ligand-dependent activation of the nuclear receptor CAR-insights from molecular dynamics simulations

Correlation between calculated molecular descriptors of excipient amino acids and experimentally observed thermal stability of lysozyme.

Critical comparison of virtual screening methods against the MUV data set.

DPD-Inspired Discovery of Novel LsrK Kinase Inhibitors: An Opportunity To Fight Antimicrobial Resistance

Deep Transferable Compound Representation across Domains and Tasks for Low Data Drug Discovery

Deformation behaviors of tolbutamide, hydroxypropyl-beta-cyclodextrin, and their dispersions

Deregulated hepsin protease activity confers oncogenicity by concomitantly augmenting HGF/MET signalling and disrupting epithelial cohesion.

Design and Analysis of the 4-Anilinoquin(az)oline Kinase Inhibition Profiles of GAK/SLK/STK10 Using Quantitative Structure-Activity Relationships

Design, synthesis, and biological evaluation of 2,4-dihydropyrano[2,3-c]pyrazole derivatives as autotaxin inhibitors.

Development of Pharmacophore Model for Indeno[1,2-b]indoles as Human Protein Kinase CK2 Inhibitors and Database Mining

Development of a 3D model for the human cannabinoid CB1 receptor.

Dicarboxylic acid azacycle l-prolyl-pyrrolidine amides as prolyl oligopeptidase inhibitors and three-dimensional quantitative structure-activity relationship of the enzyme-inhibitor interactions.

Direct pathway cloning and expression of the radiosumin biosynthetic gene cluster

Discovering inhibitors of human sirtuin type 2: novel structural scaffolds

Discovery of Small Molecules Targeting the Synergy of Cardiac Transcription Factors GATA4 and NKX2-5.

Discovery of boronic acids as novel and potent inhibitors of fatty acid amide hydrolase.

Discovery of novel cannabinoid receptor ligands by a virtual screening approach: further development of 2,4,6-trisubstituted 1,3,5-triazines as CB2 agonists.

Discovery of salermide-related sirtuin inhibitors: binding mode studies and antiproliferative effects in cancer cells including cancer stem cells

Discovery of substituted sulfonamides and thiazolidin-4-one derivatives as agonists of human constitutive androstane receptor

Drug release from starch-acetate microparticles and films with and without incorporated alpha-amylase.

Evaluation of Substituted 1,2,3-Dithiazoles as Inhibitors of the Feline Immunodeficiency Virus (FIV) Nucleocapsid Protein via a Proposed Zinc Ejection Mechanism.

Evaluation of the antiviral efficacy of bis[1,2]dithiolo[1,4]thiazines and bis[1,2]dithiolopyrrole derivatives against the nucelocapsid protein of the Feline Immunodeficiency Virus (FIV) as a model for HIV infection.

Exploring the chemical space for freeze-drying excipients

Fatty acid amide hydrolase inhibitors from virtual screening of the endocannabinoid system

FieldChopper, a new tool for automatic model generation and virtual screening based on molecular fields.

Identification of WIN55212-3 as a competitive neutral antagonist of the human cannabinoid CB2 receptor

Identification of inhibitors of the nicotine metabolising CYP2A6 enzyme--an in silico approach

Identification of novel CYP2A6 inhibitors by virtual screening

Identification of novel SIRT3 inhibitor scaffolds by virtual screening

Identification of structural features in chemicals associated with cancer drug response: a systematic data-driven analysis.

In Vitro and in Silico Evaluation of Bikaverin as a Potent Inhibitor of Human Protein Kinase CK2

Increasing the Throughput of Shape-Based Virtual Screening with GPU Processing and Single Conformation Databases

Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship

Integrative and personalized QSAR analysis in cancer by kernelized Bayesian matrix factorization

Investigation of the Pentathiepin Functionality as an Inhibitor of Feline Immunodeficiency Virus (FIV) via a Potential Zinc Ejection Mechanism, as a Model for HIV Infection

LXRα activation and Raf inhibition trigger lethal lipotoxicity in liver cancer

Ligand Accessibility Insights to the Dengue Virus NS3-NS2B Protease Assessed by Long-Timescale Molecular Dynamics Simulations

Ligand recognition by drug-activated nuclear receptors PXR and CAR: structural, site-directed mutagenesis and molecular modeling studies.

Ligand- and Structure-Based Approaches of Escherichia coli FabI Inhibition by Triclosan Derivatives: From Chemical Similarity to Protein Dynamics Influence

Molecular determinants of steroid inhibition for the mouse constitutive androstane receptor.

Molecular dynamics simulations for human CAR inverse agonists.

Molecular dynamics simulations of the human CAR ligand-binding domain: deciphering the molecular basis for constitutive activity

More potent inhibition of human CYP2A6 than mouse CYP2A5 enzyme activities by derivatives of phenylethylamine and benzaldehyde

Multi-Component Protein - Protein Docking Based Protocol with External Scoring for Modeling Dimers of G Protein-Coupled Receptors

Mutation of Cys242 of human monoacylglycerol lipase disrupts balanced hydrolysis of 1- and 2-monoacylglycerols and selectively impairs inhibitor potency

N(epsilon)-Modified lysine containing inhibitors for SIRT1 and SIRT2.

N(epsilon)-thioacetyl-lysine-containing tri-, tetra-, and pentapeptides as SIRT1 and SIRT2 inhibitors.

N,N'-Bisbenzylidenebenzene-1,4-diamines and N,N'-Bisbenzylidenenaphthalene-1,4-diamines as Sirtuin Type 2 (SIRT2) Inhibitors

N-(3-(4-Hydroxyphenyl)-propenoyl)-amino acid tryptamides as SIRT2 inhibitors

New in vitro tools to study human constitutive androstane receptor (CAR) biology: discovery and comparison of human CAR inverse agonists

New potent and selective cytochrome P450 2B6 (CYP2B6) inhibitors based on three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis