Publications by authors named "Matthew D Segall"

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Improving Predictions of Molecular Properties with Graph Featurization and Heterogeneous Ensemble Models.
Michael L Parker, Samar Mahmoud, Bailey Montefiore, Mario Öeren, Himani Tandon, Matthew D Segall

J Chem Inf Model· November 2025

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Predicting routes of phase I and II metabolism based on quantum mechanics and machine learning.
Mario Öeren, Peter A Hunt, Charlotte E Wharrick, Hamed Tabatabaei Ghomi, Matthew D Segall

Xenobiotica· July 2024

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Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules.
Elena Gelžinytė, Mario Öeren, Matthew D Segall, Gábor Csányi

J Chem Theory Comput· January 2024

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Predicting Regioselectivity of Cytosolic Sulfotransferase Metabolism for Drugs.
Mario Öeren, Sylvia C Kaempf, David J Ponting, Peter A Hunt, Matthew D Segall

J Chem Inf Model· June 2023

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Predicting Regioselectivity of AO, CYP, FMO, and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning.
Mario Öeren, Peter J Walton, James Suri, David J Ponting, Peter A Hunt, Matthew D Segall

J Med Chem· October 2022

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Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum, using a nano luciferase reporter read-out.
Koen J Dechering, Martijn Timmerman, Kim Rensen, Karin M J Koolen, Saman Honarnejad, Matthew D Segall

SLAS Discov· September 2022

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Predicting reactivity to drug metabolism: beyond P450s-modelling FMOs and UGTs.
Mario Öeren, Peter J Walton, Peter A Hunt, David J Ponting, Matthew D Segall

J Comput Aided Mol Des· April 2021

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Practical Applications of Deep Learning To Impute Heterogeneous Drug Discovery Data.
Benedict W J Irwin, Julian R Levell, Thomas M Whitehead, Matthew D Segall, Gareth J Conduit

J Chem Inf Model· June 2020

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WhichP450: a multi-class categorical model to predict the major metabolising CYP450 isoform for a compound.
Peter A Hunt, Matthew D Segall, Jonathan D Tyzack

J Comput Aided Mol Des· April 2018

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Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations.
Jonathan D Tyzack, Peter A Hunt, Matthew D Segall

J Chem Inf Model· November 2016

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Avoiding Missed Opportunities by Analyzing the Sensitivity of Our Decisions.
Matthew D Segall, Iskander Yusof, Edmund J Champness

J Med Chem· May 2016

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The challenges of making decisions using uncertain data.
Matthew D Segall, Edmund J Champness

J Comput Aided Mol Des· September 2015

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Finding the rules for successful drug optimisation.
Iskander Yusof, Falgun Shah, Tatsu Hashimoto, Matthew D Segall, Nigel Greene

Drug Discov Today· May 2014

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Addressing toxicity risk when designing and selecting compounds in early drug discovery.
Matthew D Segall, Chris Barber

Drug Discov Today· May 2014

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Alternative variables in drug discovery: promises and challenges.
Cele Abad-Zapatero, Edmund J Champness, Matthew D Segall

Future Med Chem· April 2014

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Considering the impact drug-like properties have on the chance of success.
Iskander Yusof, Matthew D Segall

Drug Discov Today· July 2013

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Multi-parameter optimization: identifying high quality compounds with a balance of properties.
Matthew D Segall

Curr Pharm Des· July 2012

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Overcoming psychological barriers to good discovery decisions.
Andrew T Chadwick, Matthew D Segall

Drug Discov Today· July 2010

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Gaussian processes for classification: QSAR modeling of ADMET and target activity.
Olga Obrezanova, Matthew D Segall

J Chem Inf Model· June 2010

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Time averaging of NMR chemical shifts in the MLF peptide in the solid state.
Itzam De Gortari, Guillem Portella, Xavier Salvatella, Vikram S Bajaj, Patrick C A van der Wel, Matthew D Segall

J Am Chem Soc· May 2010

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Automatic QSAR modeling of ADME properties: blood-brain barrier penetration and aqueous solubility.
Olga Obrezanova, Joelle M R Gola, Edmund J Champness, Matthew D Segall

J Comput Aided Mol Des· August 2008

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Gaussian processes: a method for automatic QSAR modeling of ADME properties.
Olga Obrezanova, Gabor Csanyi, Joelle M R Gola, Matthew D Segall

J Chem Inf Model· November 2007

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Predicting ADME properties in silico: methods and models.
Darko Butina, Matthew D Segall, Katrina Frankcombe

Drug Discov Today· June 2002

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