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Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods

Journal of molecular graphics & modelling, 2010-09, Vol.29 (2), p.157-170

2010

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High power phased EMAT arrays for nondestructive testing of as-cast steel

NDT & E international : independent nondestructive testing and evaluation, 2019-03, Vol.102, p.47-55

2019

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Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

Journal of chemical information and modeling, 2010-05, Vol.50 (5), p.771-784

2010

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Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring

Journal of chemical information and modeling, 2011-10, Vol.51 (10), p.2455-2466

2011

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Defect Detection and Imaging in Composite Structures Using Magnetostrictive Patch Transducers

Sensors (Basel, Switzerland), 2023-01, Vol.23 (2), p.600

2023

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The Effect of Changes in Magnetic Field and Frequency on the Vibration of a Thin Magnetostrictive Patch as a Tool for Generating Guided Ultrasonic Waves

Sensors (Basel, Switzerland), 2022-01, Vol.22 (3), p.766

2022

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PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching

Chemical biology & drug design, 2006-05, Vol.67 (5), p.370-372

2006

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Experimental Study of the Guided Wave Directivity Patterns of Thin Removable Magnetostrictive Patches

Sensors (Basel, Switzerland), 2020-12, Vol.20 (24), p.7189

2020

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Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding

Journal of chemical theory and computation, 2021-04, Vol.17 (4), p.2630-2639

2021

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AutoQSAR: an automated machine learning tool for best-practice quantitative structure-activity relationship modeling

Future medicinal chemistry, 2016-10, Vol.8 (15), p.1825-1839

2016

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PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

Journal of computer-aided molecular design, 2006-10, Vol.20 (10-11), p.647-671

2006

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Kernel-Based Partial Least Squares: Application to Fingerprint-Based QSAR with Model Visualization

Journal of chemical information and modeling, 2013-09, Vol.53 (9), p.2312-2321

2013

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Colorectal cancer incidence trends by tumour location among adults of screening-age in England: a population-based study

Colorectal disease, 2023-09, Vol.25 (9), p.1771-1782

2023

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Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling

Journal of computer-aided molecular design, 2015-02, Vol.29 (2), p.165-182

2015

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Arsenic Detoxification by Geobacter Species

Applied and environmental microbiology, 2017-02, Vol.83 (4), p.E02689

2017

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Hole filling and library optimization: Application to commercially available fragment libraries

Bioorganic & medicinal chemistry, 2012-09, Vol.20 (18), p.5379-5387

2012

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Demographic trends in the incidence of malignant appendiceal tumours in England between 1995 and 2016: Population-based analysis

BJS open, 2022-07, Vol.6 (4)

2022

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Electromagnetic acoustic transducer optimisation for surface wave applications

NDT & E international : independent nondestructive testing and evaluation, 2019-10, Vol.107, p.102142, Article 102142

2019

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Doughnut bother! Histopathological examination of anastomotic doughnuts following colorectal anastomosis does not change patient management

Surgical and experimental pathology, 2020-01, Vol.3 (1), p.1-4, Article 2

2020

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Comprehensive multi-dimensional liquid chromatographic separation in biomedical and pharmaceutical analysis: a review

Biomedical chromatography, 2006-06, Vol.20 (6-7), p.508-529

2006

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In silico models for the prediction of dose-dependent human hepatotoxicity

Journal of computer-aided molecular design, 2003-12, Vol.17 (12), p.811-823

2003

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Quantum Mechanical Models Correlating Structure with Selectivity: Predicting the Enantioselectivity of β-Amino Alcohol Catalysts in Aldehyde Alkylation

Journal of the American Chemical Society, 2003-06, Vol.125 (22), p.6614-6615

2003

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One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation

Journal of medicinal chemistry, 2001-11, Vol.44 (23), p.3795-3809

2001

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Induction of Decision Trees via Evolutionary Programming

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.862-870

2004

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Use of Robust Classification Techniques for the Prediction of Human Cytochrome P450 2D6 Inhibition

Journal of Chemical Information and Computer Sciences, 2003-07, Vol.43 (4), p.1308-1315

2003

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Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods

High power phased EMAT arrays for nondestructive testing of as-cast steel

Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring

Defect Detection and Imaging in Composite Structures Using Magnetostrictive Patch Transducers

The Effect of Changes in Magnetic Field and Frequency on the Vibration of a Thin Magnetostrictive Patch as a Tool for Generating Guided Ultrasonic Waves

PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching

Experimental Study of the Guided Wave Directivity Patterns of Thin Removable Magnetostrictive Patches

Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding

AutoQSAR: an automated machine learning tool for best-practice quantitative structure-activity relationship modeling

PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

Kernel-Based Partial Least Squares: Application to Fingerprint-Based QSAR with Model Visualization

Colorectal cancer incidence trends by tumour location among adults of screening-age in England: a population-based study

Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling

Arsenic Detoxification by Geobacter Species

Hole filling and library optimization: Application to commercially available fragment libraries

Demographic trends in the incidence of malignant appendiceal tumours in England between 1995 and 2016: Population-based analysis

Electromagnetic acoustic transducer optimisation for surface wave applications

Doughnut bother! Histopathological examination of anastomotic doughnuts following colorectal anastomosis does not change patient management

Comprehensive multi-dimensional liquid chromatographic separation in biomedical and pharmaceutical analysis: a review

In silico models for the prediction of dose-dependent human hepatotoxicity

Quantum Mechanical Models Correlating Structure with Selectivity: Predicting the Enantioselectivity of β-Amino Alcohol Catalysts in Aldehyde Alkylation

One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation

Induction of Decision Trees via Evolutionary Programming

Use of Robust Classification Techniques for the Prediction of Human Cytochrome P450 2D6 Inhibition

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