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Flexible docking under pharmacophore type constraints

Journal of computer-aided molecular design, 2002-02, Vol.16 (2), p.129-149

2002

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The FlexX database docking environment--rational extraction of receptor based pharmacophores

Current drug discovery technologies, 2004-01, Vol.1 (1), p.49

2004

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Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase

Journal of computational chemistry, 2000-12, Vol.21 (16), p.1433-1441

2000

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Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase

Theoretical chemistry accounts, 2001-06, Vol.106 (1-2), p.105-112

2001

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A consistent description of HYdrogen bond and DEhydration energies in protein–ligand complexes: methods behind the HYDE scoring function

Journal of computer-aided molecular design, 2013, Vol.27 (1), p.15-29

2013

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Systematic comparative validation of self-report measures of sedentary time against an objective measure of postural sitting (activPAL)

The international journal of behavioral nutrition and physical activity, 2018-02, Vol.15 (1), p.21-21, Article 21

2018

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What Do Older People Do When Sitting and Why? Implications for Decreasing Sedentary Behavior

The Gerontologist, 2019-07, Vol.59 (4), p.686-697

2019

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Further development and feasibility randomised controlled trial of a digital programme for adolescent depression, MoodHwb: study protocol

BMJ open, 2023-06, Vol.13 (6), p.e070369-e070369

2023

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Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function

Journal of computer-aided molecular design, 2012-06, Vol.26 (6), p.701-723

2012

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Sitting as a moral practice: Older adults’ accounts from qualitative interviews on sedentary behaviours

Sociology of health & illness, 2021-11, Vol.43 (9), p.2102-2120

2021

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Effects of home-based EEG neurofeedback training as a non-pharmacological intervention for Parkinson's disease

Neurophysiologie clinique, 2024-09, Vol.54 (5), p.102997, Article 102997

2024

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Long-term Effectiveness of Adjuvant Treatment With Catechol-O-Methyltransferase or Monoamine Oxidase B Inhibitors Compared With Dopamine Agonists Among Patients With Parkinson Disease Uncontrolled by Levodopa Therapy: The PD MED Randomized Clinical Trial

JAMA neurology, 2022-02, Vol.79 (2), p.131

2022

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TAxonomy of Self-reported Sedentary behaviour Tools (TASST) framework for development, comparison and evaluation of self-report tools: content analysis and systematic review

BMJ open, 2017-04, Vol.7 (4), p.e013844-e013844

2017

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Positive and negative well-being and objectively measured sedentary behaviour in older adults: evidence from three cohorts

BMC geriatrics, 2019-01, Vol.19 (1), p.28-28, Article 28

2019

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Cross-sectional associations between personality traits and device-based measures of step count and sedentary behaviour in older age: the Lothian Birth Cohort 1936

BMC geriatrics, 2019-11, Vol.19 (1), p.302-10, Article 302

2019

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The epigenetic clock and objectively measured sedentary and walking behavior in older adults: the Lothian Birth Cohort 1936

Clinical epigenetics, 2018-01, Vol.10 (1), p.4-4, Article 4

2018

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Qualitative troponin I estimation in the diagnosis of acute coronary syndromes in three rural hospitals

Canadian journal of rural medicine, 2005-09, Vol.10 (4), p.225-230

2005

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A new quantum mechanical/molecular mechanical method for modelling biological and solid state systems

Hindle, Sally Ann

2000

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Feature Trees: Theory and Applications from Large‐scale Virtual Screening to Data Analysis

Pharmacophores and Pharmacophore Searches, 2006, p.81-116

2006

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Flexible docking under pharmacophore type constraints

The FlexX database docking environment--rational extraction of receptor based pharmacophores

Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interface region and geometry optimization with an application to chorismate mutase

Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase

A consistent description of HYdrogen bond and DEhydration energies in protein–ligand complexes: methods behind the HYDE scoring function

Systematic comparative validation of self-report measures of sedentary time against an objective measure of postural sitting (activPAL)

What Do Older People Do When Sitting and Why? Implications for Decreasing Sedentary Behavior

Further development and feasibility randomised controlled trial of a digital programme for adolescent depression, MoodHwb: study protocol

Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function

Sitting as a moral practice: Older adults’ accounts from qualitative interviews on sedentary behaviours

Effects of home-based EEG neurofeedback training as a non-pharmacological intervention for Parkinson's disease

Long-term Effectiveness of Adjuvant Treatment With Catechol-O-Methyltransferase or Monoamine Oxidase B Inhibitors Compared With Dopamine Agonists Among Patients With Parkinson Disease Uncontrolled by Levodopa Therapy: The PD MED Randomized Clinical Trial

TAxonomy of Self-reported Sedentary behaviour Tools (TASST) framework for development, comparison and evaluation of self-report tools: content analysis and systematic review

Positive and negative well-being and objectively measured sedentary behaviour in older adults: evidence from three cohorts

Cross-sectional associations between personality traits and device-based measures of step count and sedentary behaviour in older age: the Lothian Birth Cohort 1936

The epigenetic clock and objectively measured sedentary and walking behavior in older adults: the Lothian Birth Cohort 1936

Qualitative troponin I estimation in the diagnosis of acute coronary syndromes in three rural hospitals

A new quantum mechanical/molecular mechanical method for modelling biological and solid state systems

Feature Trees: Theory and Applications from Large‐scale Virtual Screening to Data Analysis

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