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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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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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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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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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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.302-302, 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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Developing teaching assistants' skills in positive behaviour management: an application of Video Interaction Guidance in a secondary school

Educational psychology in practice, 2011-09, Vol.27 (3), p.255-269

2011

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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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ProQuest

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)

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

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

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

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

Developing teaching assistants' skills in positive behaviour management: an application of Video Interaction Guidance in a secondary school

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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