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Multi-parameter optimization: identifying high quality compounds with a balance of properties

Current pharmaceutical design, 2012-03, Vol.18 (9), p.1292-1310

Segall, Matthew D

2012

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S6.1 - Predicting routes, sites, and products of metabolism

Drug metabolism and pharmacokinetics, 2020, Vol.35 (1), p.S11-S11

Segall, Matthew

2020

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Addressing toxicity risk when designing and selecting compounds in early drug discovery

Drug discovery today, 2014-05, Vol.19 (5), p.688-693

2014

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Considering the impact drug-like properties have on the chance of success

Drug discovery today, 2013-07, Vol.18 (13-14), p.659-666

2013

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Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

Journal of chemical theory and computation, 2024-01, Vol.20 (1), p.164-177

2024

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WhichP450: a multi-class categorical model to predict the major metabolising CYP450 isoform for a compound

Journal of computer-aided molecular design, 2018-04, Vol.32 (4), p.537-546

2018

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Practical Applications of Deep Learning To Impute Heterogeneous Drug Discovery Data

Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.2848-2857

2020

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Predicting Regioselectivity of AO, CYP, FMO, and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning

Journal of medicinal chemistry, 2022-10, Vol.65 (20), p.14066-14081

2022

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Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations

Journal of chemical information and modeling, 2016-11, Vol.56 (11), p.2180-2193

2016

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Predicting routes of phase I and II metabolism based on quantum mechanics and machine learning

Xenobiotica, 2024-08, Vol.54 (7), p.379-393

2024

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Predicting Regioselectivity of Cytosolic Sulfotransferase Metabolism for Drugs

Journal of chemical information and modeling, 2023-06, Vol.63 (11), p.3340-3349

2023

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Avoiding Missed Opportunities by Analyzing the Sensitivity of Our Decisions

Journal of medicinal chemistry, 2016-05, Vol.59 (9), p.4267-4277

2016

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Factors relating to education professionals’ classroom practices for the inclusion of students with autism spectrum disorders

Research in autism spectrum disorders, 2012-07, Vol.6 (3), p.1156-1167

2012

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Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties

Journal of chemical information and modeling, 2007-09, Vol.47 (5), p.1847-1857

2007

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Gaussian Processes for Classification: QSAR Modeling of ADMET and Target Activity

Journal of chemical information and modeling, 2010-06, Vol.50 (6), p.1053-1061

2010

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Finding the rules for successful drug optimisation

Drug discovery today, 2014-05, Vol.19 (5), p.680-687

2014

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Predicting reactivity to drug metabolism: beyond P450s—modelling FMOs and UGTs

Journal of computer-aided molecular design, 2021-04, Vol.35 (4), p.541-555

2021

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From quantum mechanics to metabolism pathways

Drug metabolism and pharmacokinetics, 2024-04, Vol.55, p.100935, Article 100935

2024

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The challenges of making decisions using uncertain data

Journal of computer-aided molecular design, 2015-09, Vol.29 (9), p.809-816

2015

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Predicting ADME properties in silico: methods and models

Drug discovery today, 2002-06, Vol.7 (11), p.S83-S88

2002

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P125 - Predicting PKA using a combination of quantum and machine learning methods

Drug metabolism and pharmacokinetics, 2020, Vol.35 (1), p.S60-S60

2020

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Retrieving Realism: A Whiteheadian Wager

International journal of transpersonal studies, 2017-09, Vol.36 (1), p.39

Segall, Matthew T

2017

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Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State

Journal of the American Chemical Society, 2010-05, Vol.132 (17), p.5993-6000

2010

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Brief Report: Relationship Between ADOS-2, Module 4 Calibrated Severity Scores (CSS) and Social and Non-Social Standardized Assessment Measures in Adult Males with Autism Spectrum Disorder (ASD)

Journal of autism and developmental disorders, 2017-12, Vol.47 (12), p.4018-4024

2017

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Overcoming psychological barriers to good discovery decisions

Drug discovery today, 2010-07, Vol.15 (13), p.561-569

2010

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Multi-parameter optimization: identifying high quality compounds with a balance of properties

S6.1 - Predicting routes, sites, and products of metabolism

Addressing toxicity risk when designing and selecting compounds in early drug discovery

Considering the impact drug-like properties have on the chance of success

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules

WhichP450: a multi-class categorical model to predict the major metabolising CYP450 isoform for a compound

Practical Applications of Deep Learning To Impute Heterogeneous Drug Discovery Data

Predicting Regioselectivity of AO, CYP, FMO, and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning

Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations

Predicting routes of phase I and II metabolism based on quantum mechanics and machine learning

Predicting Regioselectivity of Cytosolic Sulfotransferase Metabolism for Drugs

Avoiding Missed Opportunities by Analyzing the Sensitivity of Our Decisions

Factors relating to education professionals’ classroom practices for the inclusion of students with autism spectrum disorders

Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties

Gaussian Processes for Classification: QSAR Modeling of ADMET and Target Activity

Finding the rules for successful drug optimisation

Predicting reactivity to drug metabolism: beyond P450s—modelling FMOs and UGTs

From quantum mechanics to metabolism pathways

The challenges of making decisions using uncertain data

Predicting ADME properties in silico: methods and models

P125 - Predicting PKA using a combination of quantum and machine learning methods

Retrieving Realism: A Whiteheadian Wager

Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State

Brief Report: Relationship Between ADOS-2, Module 4 Calibrated Severity Scores (CSS) and Social and Non-Social Standardized Assessment Measures in Adult Males with Autism Spectrum Disorder (ASD)

Overcoming psychological barriers to good discovery decisions

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