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Yusuf Hamied Department of Chemistry

 
Using chemical and biological data to predict drug toxicity
A Liu, S Seal, H Yang, A Bender
– SLAS Discov
(2023)
28,
53
Prediction of inotropic effect based on calcium transients in human iPSC-derived cardiomyocytes and machine learning.
H Yang, O Obrezanova, A Pointon, W Stebbeds, J Francis, KA Beattie, P Clements, JS Harvey, GF Smith, A Bender
– Toxicol Appl Pharmacol
(2022)
459,
116342
Retrospective analysis of the potential use of virtual control groups in preclinical toxicity assessment using the eTOX database.
PSR Wright, GF Smith, KA Briggs, R Thomas, G Maglennon, P Mikulskis, M Chapman, N Greene, BU Phillips, A Bender
– Regul Toxicol Pharmacol
(2022)
138,
105309
Statistical analysis of preclinical inter-species concordance of histopathological findings in the eTOX database
PSR Wright, KA Briggs, R Thomas, GF Smith, G Maglennon, P Mikulskis, M Chapman, N Greene, BU Phillips, A Bender
– Regulatory toxicology and pharmacology : RTP
(2022)
138,
105308
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation.
M Thomas, NM O'Boyle, A Bender, C de Graaf
– Journal of cheminformatics
(2022)
14,
68
A review of biomedical datasets relating to drug discovery: a knowledge graph perspective
S Bonner, IP Barrett, C Ye, R Swiers, O Engkvist, A Bender, CT Hoyt, WL Hamilton
– Brief Bioinform
(2022)
23,
bbac404
scRNA-Seq-based drug repurposing targeting idiopathic pulmonary fibrosis (IPF)
A Liu, J-H Lee, N Han, A Bender
(2022)
PL05-01 Using chemical and biological data and AI for predictive safety – fundamental concepts, new readouts, applications, limitations
A Bender
– Toxicology Letters
(2022)
368,
s11
Identification of potential biomarker candidates of drug-induced vascular injury (DIVI) in rats using gene expression and histopathology data
A Liu, J Munoz-Muriedas, A Bender, D Dalmas
(2022)
Integrating cell morphology with gene expression and chemical structure to aid mitochondrial toxicity detection
S Seal, J Carreras-Puigvert, M-A Trapotsi, H Yang, O Spjuth, A Bender
– Communications biology
(2022)
5,
858
Monomerization of Homodimeric Trefoil Factor 3 (TFF3) by an Aminonitrile Compound Inhibits TFF3-Dependent Cancer Cell Survival.
V Pandey, X Zhang, H-M Poh, B Wang, D Dukanya, L Ma, Z Yin, A Bender, G Periyasamy, T Zhu, KS Rangappa, B Basappa, PE Lobie
– ACS Pharmacology & Translational Science
(2022)
5,
761
Merging Bioactivity Predictions from Cell Morphology and Chemical Fingerprint Models Using Similarity to Training Data
S Seal, H Yang, M-A Trapotsi, S Singh, J Carreras-Puigvert, O Spjuth, A Bender
(2022)
MAVEN: Compound mechanism of action analysis and visualisation using transcriptomics and compound structure data in R/Shiny
L Hosseini-Gerami, RH Ballesteros, A Liu, H Broughton, DA Collier, A Bender
(2022)
DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design.
M García-Ortegón, GNC Simm, AJ Tripp, JM Hernández-Lobato, A Bender, S Bacallado
– Journal of chemical information and modeling
(2022)
62,
3486
Cell Morphological Profiling Enables High-Throughput Screening for PROteolysis TArgeting Chimera (PROTAC) Phenotypic Signature
M-A Trapotsi, E Mouchet, G Williams, T Monteverde, K Juhani, R Turkki, F Miljković, A Martinsson, L Mervin, KR Pryde, E Müllers, I Barrett, O Engkvist, A Bender, K Moreau
– ACS Chem Biol
(2022)
17,
1733
Deriving time-concordant event cascades from gene expression data: A case study for Drug-Induced Liver Injury (DILI)
A Liu, N Han, J Munoz-Muriedas, A Bender
– PLoS computational biology
(2022)
18,
e1010148
Evaluation guidelines for machine learning tools in the chemical sciences.
A Bender, N Schneider, M Segler, W Patrick Walters, O Engkvist, T Rodrigues
– Nature Reviews Chemistry
(2022)
6,
428
A systems genomics approach to uncover patient-specific pathogenic pathways and proteins in ulcerative colitis
J Brooks-Warburton, D Modos, P Sudhakar, M Madgwick, JP Thomas, B Bohar, D Fazekas, A Zoufir, O Kapuy, M Szalay-Beko, B Verstockt, LJ Hall, A Watson, M Tremelling, M Parkes, S Vermeire, A Bender, SR Carding, T Korcsmaros
– Nat Commun
(2022)
13,
2299
Targeting Cell Death Mechanism Specifically in Triple Negative Breast Cancer Cell Lines.
L-L Pruteanu, C Braicu, D Módos, M-A Jurj, L-Z Raduly, O Zănoagă, L Magdo, R Cojocneanu, S Paşca, C Moldovan, AI Moldovan, AB Ţigu, E Gurzău, L Jäntschi, A Bender, I Berindan-Neagoe
– Int J Mol Sci
(2022)
23,
4784
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation
M Thomas, NM O'Boyle, A Bender, C de Graaf
(2022)