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ZINC: A Free Tool to Discover Chemistry for Biology

Journal of chemical information and modeling, 2012-07, Vol.52 (7), p.1757-1768

2012

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Ligand pose and orientational sampling in molecular docking

PloS one, 2013-10, Vol.8 (10), p.e75992-e75992

2013

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Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery

Nature chemistry, 2014-07, Vol.6 (7), p.575

2014

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Ligand discovery from a dopamine D3 receptor homology model and crystal structure

Nature chemical biology, 2011-09, Vol.7 (11), p.769

2011

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Structure-based maximal affinity model predicts small-molecule druggability

Nature biotechnology, 2007-01, Vol.25 (1), p.71-75

2007

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Protein Pockets: Inventory, Shape, and Comparison

Journal of chemical information and modeling, 2010-04, Vol.50 (4), p.589-603

2010

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Travel Depth, a New Shape Descriptor for Macromolecules: Application to Ligand Binding

Journal of molecular biology, 2006-09, Vol.362 (3), p.441-458

2006

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Structure-Based Identification of Small Molecule Binding Sites Using a Free Energy Model

Journal of chemical information and modeling, 2006-11, Vol.46 (6), p.2631-2637

2006

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SAMPL4 & DOCK3.7: lessons for automated docking procedures

Journal of computer-aided molecular design, 2014-03, Vol.28 (3), p.201-209

2014

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Finding and Characterizing Tunnels in Macromolecules with Application to Ion Channels and Pores

Biophysical journal, 2009-01, Vol.96 (2), p.632-645

2009

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Chemical informatics uncovers a new role for moexipril as a novel inhibitor of cAMP phosphodiesterase-4 (PDE4)

Biochemical pharmacology, 2013-05, Vol.85 (9), p.1297-1305

2013

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Shape and evolution of thermostable protein structure

Proteins, structure, function, and bioinformatics, 2010-02, Vol.78 (2), p.420-433

2010

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Protonation of Excited State Pyrene-1-Carboxylate by Phosphate and Organic Acids in Aqueous Solution Studied by Fluorescence Spectroscopy

Biophysical journal, 2006-11, Vol.91 (10), p.3864-3871

2006

Volltextzugriff (PDF)

An intuitive approach to measuring protein surface curvature

Proteins, structure, function, and bioinformatics, 2005-12, Vol.61 (4), p.1068-1074

2005

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Status of GPCR Modeling and Docking as Reflected by Community-wide GPCR Dock 2010 Assessment

Structure (London), 2011-08, Vol.19 (8), p.1108-1126

2011

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Thermophilic protein structure adaptation examined with Burial Depth and Travel Depth

Biophysical journal, 2009-02, Vol.96 (3), p.584a-584a

2009

Volltextzugriff (PDF)

I ZINC: A Free Tool to Discover Chemistry for Biology

Journal of chemical information and modeling, 2012, Vol.52 (7), p.1757-1768

2012

Volltextzugriff (PDF)

Ligand Pose and Orientational Sampling in Molecular Docking: e75992

PloS one, 2013-10, Vol.8 (10)

2013

Volltextzugriff (PDF)

Shortest geometric paths analysis in structural biology

Coleman, Ryan G

2009

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The end of irish history?: critical reflections on the celtic tiger

2003

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Toll-like receptor signaling and stages of addiction

Psychopharmacology, 2017-05, Vol.234 (9-10), p.1483-1498

2017

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Targeting Persistent Changes in Neuroimmune and Epigenetic Signaling in Adolescent Drinking to Treat Alcohol Use Disorder in Adulthood

Pharmacological reviews, 2023-03, Vol.75 (2), p.380-396

2023

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TRAIL Mediates Neuronal Death in AUD: A Link between Neuroinflammation and Neurodegeneration

International journal of molecular sciences, 2021-03, Vol.22 (5), p.2547

2021

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Increased Toll‐like Receptor‐MyD88‐NFκB‐Proinflammatory neuroimmune signaling in the orbitofrontal cortex of humans with alcohol use disorder

Alcoholism, clinical and experimental research, 2021-09, Vol.45 (9), p.1747-1761

2021

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COVID-19 Pandemic and the Lived Experience of Surgical Residents, Fellows, and Early-Career Surgeons in the American College of Surgeons

Journal of the American College of Surgeons, 2021-02, Vol.232 (2), p.119

2021

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ZINC: A Free Tool to Discover Chemistry for Biology

Ligand pose and orientational sampling in molecular docking

Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery

Ligand discovery from a dopamine D3 receptor homology model and crystal structure

Structure-based maximal affinity model predicts small-molecule druggability

Protein Pockets: Inventory, Shape, and Comparison

Travel Depth, a New Shape Descriptor for Macromolecules: Application to Ligand Binding

Structure-Based Identification of Small Molecule Binding Sites Using a Free Energy Model

SAMPL4 & DOCK3.7: lessons for automated docking procedures

Finding and Characterizing Tunnels in Macromolecules with Application to Ion Channels and Pores

Chemical informatics uncovers a new role for moexipril as a novel inhibitor of cAMP phosphodiesterase-4 (PDE4)

Shape and evolution of thermostable protein structure

Protonation of Excited State Pyrene-1-Carboxylate by Phosphate and Organic Acids in Aqueous Solution Studied by Fluorescence Spectroscopy

An intuitive approach to measuring protein surface curvature

Status of GPCR Modeling and Docking as Reflected by Community-wide GPCR Dock 2010 Assessment

Thermophilic protein structure adaptation examined with Burial Depth and Travel Depth

I ZINC: A Free Tool to Discover Chemistry for Biology

Ligand Pose and Orientational Sampling in Molecular Docking: e75992

Shortest geometric paths analysis in structural biology

The end of irish history?: critical reflections on the celtic tiger

Toll-like receptor signaling and stages of addiction

Targeting Persistent Changes in Neuroimmune and Epigenetic Signaling in Adolescent Drinking to Treat Alcohol Use Disorder in Adulthood

TRAIL Mediates Neuronal Death in AUD: A Link between Neuroinflammation and Neurodegeneration

Increased Toll‐like Receptor‐MyD88‐NFκB‐Proinflammatory neuroimmune signaling in the orbitofrontal cortex of humans with alcohol use disorder

COVID-19 Pandemic and the Lived Experience of Surgical Residents, Fellows, and Early-Career Surgeons in the American College of Surgeons

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