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NGL viewer: web-based molecular graphics for large complexes

Bioinformatics, 2018-11, Vol.34 (21), p.3755-3758

2018

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Deep Generative Models for 3D Linker Design

Journal of chemical information and modeling, 2020-04, Vol.60 (4), p.1983-1995

2020

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Protein Family-Specific Models Using Deep Neural Networks and Transfer Learning Improve Virtual Screening and Highlight the Need for More Data

Journal of chemical information and modeling, 2018-11, Vol.58 (11), p.2319-2330

2018

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Generating property-matched decoy molecules using deep learning

Bioinformatics (Oxford, England), 2021-08, Vol.37 (15), p.2134-2141

2021

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Deep generative design with 3D pharmacophoric constraints

Chemical science (Cambridge), 2021-11, Vol.12 (43), p.14577-14589

2021

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A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density

Nature communications, 2017-04, Vol.8 (1), p.15123-15123, Article 15123

2017

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MMTF-An efficient file format for the transmission, visualization, and analysis of macromolecular structures

PLoS computational biology, 2017-06, Vol.13 (6), p.e1005575-e1005575

2017

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Towards an efficient compression of 3D coordinates of macromolecular structures

PloS one, 2017-03, Vol.12 (3), p.e0174846-e0174846

2017

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The RCSB protein data bank: integrative view of protein, gene and 3D structural information

Nucleic acids research, 2017-01, Vol.45 (D1), p.D271

2017

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Coverage Score: A Model Agnostic Method to Efficiently Explore Chemical Space

Journal of chemical information and modeling, 2022-09, Vol.62 (18), p.4391-4402

2022

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Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins

Journal of chemical information and modeling, 2022-01, Vol.62 (2), p.284-294

2022

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Closing the gap: Perioperative health care disparities and patient safety interventions

International anesthesiology clinics, 2024-02

2024

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Testing the limits of SMILES-based de novo molecular generation with curriculum and deep reinforcement learning

Nature machine intelligence, 2023-04, Vol.5 (4), p.386-394

2023

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Current UK practice of pediatric supraglottic airway devices - a survey of members of the Association of Paediatric Anaesthetists of Great Britain and Ireland

Pediatric anesthesia, 2013-11, Vol.23 (11), p.1006-1009

2013

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BioJava 5: A community driven open-source bioinformatics library

PLoS computational biology, 2019-02, Vol.15 (2), p.e1006791-e1006791

2019

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The druggable genome: Twenty years later

Frontiers in bioinformatics, 2022-09, Vol.2, p.958378

2022

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Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design

Journal of chemical information and modeling, 2020-04, Vol.60 (4), p.1911-1916

2020

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Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion

Chemical science (Cambridge), 2020-10, Vol.11 (39), p.1792-181

2020

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Challenges in Assessment and Management of Postoperative Agitation and Delirium in a Stroke Patient with Limited English Proficiency: Case Report

A&A practice, 2024-07, Vol.18 (7), p.e01811

2024

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The SGC beyond structural genomics: redefining the role of 3D structures by coupling genomic stratification with fragment-based discovery

Essays in biochemistry, 2017-11, Vol.61 (5), p.495-503

2017

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WONKA and OOMMPPAA: analysis of protein–ligand interaction data to direct structure‐based drug design

Acta crystallographica. Section D, Biological crystallography., 2017-03, Vol.73 (3), p.279-285

2017

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OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data

Journal of chemical information and modeling, 2014-10, Vol.54 (10), p.2636-2646

2014

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Partial-occupancy binders identified by the Pan-Dataset Density Analysis method offer new chemical opportunities and reveal cryptic binding sites

Structural dynamics (Melville, N.Y.), 2017-05, Vol.4 (3), p.032104-032104

2017

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Imagining Ireland in the poems and plays of W.B.Yeats: nation, class, and state

Bradley, A

2011

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Imagining Ireland in the Poems and Plays of W. B. Yeats: Nation, Class, and State

Bradley, A

1, 2011

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NGL viewer: web-based molecular graphics for large complexes

Deep Generative Models for 3D Linker Design

Protein Family-Specific Models Using Deep Neural Networks and Transfer Learning Improve Virtual Screening and Highlight the Need for More Data

Generating property-matched decoy molecules using deep learning

Deep generative design with 3D pharmacophoric constraints

A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density

MMTF-An efficient file format for the transmission, visualization, and analysis of macromolecular structures

Towards an efficient compression of 3D coordinates of macromolecular structures

The RCSB protein data bank: integrative view of protein, gene and 3D structural information

Coverage Score: A Model Agnostic Method to Efficiently Explore Chemical Space

Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins

Closing the gap: Perioperative health care disparities and patient safety interventions

Testing the limits of SMILES-based de novo molecular generation with curriculum and deep reinforcement learning

Current UK practice of pediatric supraglottic airway devices - a survey of members of the Association of Paediatric Anaesthetists of Great Britain and Ireland

BioJava 5: A community driven open-source bioinformatics library

The druggable genome: Twenty years later

Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design

Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion

Challenges in Assessment and Management of Postoperative Agitation and Delirium in a Stroke Patient with Limited English Proficiency: Case Report

The SGC beyond structural genomics: redefining the role of 3D structures by coupling genomic stratification with fragment-based discovery

WONKA and OOMMPPAA: analysis of protein–ligand interaction data to direct structure‐based drug design

OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data

Partial-occupancy binders identified by the Pan-Dataset Density Analysis method offer new chemical opportunities and reveal cryptic binding sites

Imagining Ireland in the poems and plays of W.B.Yeats: nation, class, and state

Imagining Ireland in the Poems and Plays of W. B. Yeats: Nation, Class, and State

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