Publications by authors named "Matthew 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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Prediction of In Vivo Pharmacokinetic Parameters and Time-Exposure Curves in Rats Using Machine Learning from the Chemical Structure.
Olga Obrezanova, Anton Martinsson, Tom Whitehead, Samar Mahmoud, Andreas Bender, Matthew Segall

Mol Pharm· May 2022

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Imputation of sensory properties using deep learning.
Samar Mahmoud, Benedict Irwin, Dmitriy Chekmarev, Shyam Vyas, Jeff Kattas, Matthew Segall

J Comput Aided Mol Des· November 2021

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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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Advances in the study of drug metabolism - symposium report of the 12th Meeting of the International Society for the Study of Xenobiotics (ISSX).
Laura E Russell, Mary Alexandra Schleiff, Eric Gonzalez, Aaron G Bart, Fabio Broccatelli, Matthew Segall

Drug Metab Rev· August 2020

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Predicting p Using a Combination of Semi-Empirical Quantum Mechanics and Radial Basis Function Methods.
Peter Hunt, Layla Hosseini-Gerami, Tomas Chrien, Jeffrey Plante, David J Ponting, Matthew Segall

J Chem Inf Model· June 2020

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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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Capturing and applying knowledge to guide compound optimisation.
Matthew Segall, Tamsin Mansley, Peter Hunt, Edmund Champness

Drug Discov Today· May 2019

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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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A model-based assay design to reproduce in vivo patterns of acute drug-induced toxicity.
Lars Kuepfer, Olivia Clayton, Christoph Thiel, Henrik Cordes, Ramona Nudischer, Matthew Segall

Arch Toxicol· January 2018

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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).
Michael J Morrier, Opal Y Ousley, Gabriella A Caceres-Gamundi, Matthew J Segall, Joseph F Cubells

J Autism Dev Disord· December 2017

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Practical applications of matched series analysis: SAR transfer, binding mode suggestion and data point validation.
Peter Hunt, Matthew Segall, Noel O'Boyle, Roger Sayle

Future Med Chem· January 2017

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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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Breaking free from chemical spreadsheets.
Matthew Segall, Ed Champness, Chris Leeding, James Chisholm, Peter Hunt

Drug Discov Today· September 2015

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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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Advances in multiparameter optimization methods for de novo drug design.
Matthew Segall

Expert Opin Drug Discov· July 2014

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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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