Matthew Segall - Publications, H-index & Citations

Matthew Segall

optibrium ltd., f10-13 blenheim house, cambridge innovation park, denny end road, cambridge cb25 9gl, u.k.

30H指数

97论文数

3.0W被引数

收录论文 33

发表时间

Comparing massively-multitask regression algorithms for drug discovery 比较大规模多任务回归算法在药物发现中的应用

Journal of Computer-Aided Molecular Design

IF3.1

2026-02-05

PREAI

Eric J. Martin; Xiang-Wei Zhu; Patrick Riley; Steven Kearnes; Ekaterina A. Sosnina; Li Tian; Chi-Ming Che; Zijian Wang; Ying Wei; Thomas M. Whitehead; Gareth J. Conduit; Matthew D. Segall

Improving Predictions of Molecular Properties with Graph Featurization and Heterogeneous Ensemble Models 利用图特征化和异构集成模型改进分子性质预测

Journal of Chemical Information and Modeling

IF5.3

2025-10-22

PREAI

Michael L. Parker; Samar Mahmoud; Bailey Montefiore; Mario Öeren; Himani Tandon; Charlotte Wharrick; Matthew D. Segall

Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules 可转移机器学习原子间势预测类药物分子的键离解能

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-12-18

OAAI

Gelzinyte, Elena; Oeren, Mario; Segall, Matthew D.; Csanyi, Gabor

Predicting Regioselectivity of Cytosolic Sulfotransferase Metabolism for Drugs

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-05-25

PREAI

Öeren, Mario; Kaempf, Sylvia C.; Ponting, David J.; Hunt, Peter A.; Segall, Matthew D.

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

JOURNAL OF MEDICINAL CHEMISTRY

IF6.8

2022-10-14

PREAI

Oeren, Mario; Walton, Peter J.; Suri, James; Ponting, David J.; Hunt, Peter A.; Segall, Matthew D.

Imputation of sensory properties using deep learning

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2021-10-30

PREAI

Mahmoud, Samar; Irwin, Benedict; Chekmarev, Dmitriy; Vyas, Shyam; Kattas, Jeff; Whitehead, Thomas; Mansley, Tamsin; Bikker, Jack; Conduit, Gareth; Segall, Matthew

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

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2020-06-12

PREAI

Oeren, Mario; Walton, Peter J.; Hunt, Peter A.; Ponting, David J.; Segall, Matthew D.

Practical Applications of Deep Learning To Impute Heterogeneous Drug Discovery Data

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-06-01

PREAI

Irwin, Benedict W. J.; Levell, Julian R.; Whitehead, Thomas M.; Segall, Matthew D.; Conduit, Gareth J.

Advances in the study of drug metabolism - symposium report of the 12th Meeting of the International Society for the Study of Xenobiotics (ISSX)

DRUG METABOLISM REVIEWS

IF3.8

2020-05-26

OAAI

Russell, Laura E.; Schleiff, Mary Alexandra; Gonzalez, Eric; Bart, Aaron G.; Broccatelli, Fabio; Hartman, Jessica H.; Humphreys, W. Griffith; Lauschke, Volker M.; Martin, Iain; Nwabufo, Chukwunonso; Prasad, Bhagwat; Scott, Emily E.; Segall, Matthew; Takahashi, Ryan; Taub, Mitchell E.; Sodhi, Jasleen K.

Predicting pKa Using a Combination of Semi-Empirical Quantum Mechanics and Radial Basis Function Methods

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-05-01

PREAI

Hunt, Peter; Hosseini-Gerami, Layla; Chrien, Tomas; Plante, Jeffrey; Ponting, David J.; Segall, Matthew

Capturing and applying knowledge to guide compound optimisation

DRUG DISCOVERY TODAY

IF7.5

2019-05-01

PREAI

Segall, Matthew; Mansley, Tamsin; Hunt, Peter; Champness, Edmund

Imputation of Assay Bioactivity Data Using Deep Learning

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-02-12

OAAI

Whitehead, T. M.; Irwin, B. W. J.; Hunt, P.; Segall, M. D.; Conduit, G. J.

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

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2018-02-20

PREAI

Hunt, Peter A.; Segall, Matthew D.; Tyzack, Jonathan D.

A model-based assay design to reproduce in vivo patterns of acute drug-induced toxicity

ARCHIVES OF TOXICOLOGY

IF6.9

2017-08-29

OAAI

Kuepfer, Lars; Clayton, Olivia; Thiel, Christoph; Cordes, Henrik; Nudischer, Ramona; Blank, Lars M.; Baier, Vanessa; Heymans, Stephane; Caiment, Florian; Roth, Adrian; Fluri, David A.; Kelm, Jens M.; Castell, Jose; Selevsek, Nathalie; Schlapbach, Ralph; Keun, Hector; Hynes, James; Sarkans, Ugis; Gmuender, Hans; Herwig, Ralf; Niederer, Steven; Schuchhardt, Johannes; Segall, Matthew; Kleinjans, Jos

Practical applications of matched series analysis: SAR transfer, binding mode suggestion and data point validation

FUTURE MEDICINAL CHEMISTRY

IF3.4

2017-01-18

PREAI

Hunt, Peter; Segall, Matthew; Boyle, Noel O'; Sayle, Roger

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

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2016-10-26

PREAI

Tyzack, Jonathan D.; Hunt, Peter A.; Segall, Matthew D.