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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 1 - 20 of 509 publications
Using Chemical and Biological Data to Predict Drug Toxicity
A Liu, S Seal, H Yang, A Bender
– SLAS Discov
(2023)
S2472-5552(22)13714-7
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
– Regul Toxicol Pharmacol
(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
scRNA-Seq-based drug repurposing targeting idiopathic pulmonary fibrosis (IPF)
A Liu, J-H Lee, N Han, A Bender
(2022)
Using transcriptomic data to detect, understand, and treat injury in the context of drug toxicity and fibrotic disease
A Liu
(2022)
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
– Commun Biol
(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
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 chemical biology
(2022)
17,
1733
PARP inhibition is a modulator of anti-tumor immune response in BRCA-deficient tumors
AD Staniszewska, J Armenia, M King, C Michaloglou, A Reddy, M Singh, M San Martin, L Prickett, Z Wilson, T Proia, D Russell, M Thomas, O Delpuech, MJ O'Connor, E Leo, H Angell, V Valge-Archer
– OncoImmunology
(2022)
11,
2083755
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
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)
Prediction of In Vivo Pharmacokinetic Parameters and Time–Exposure Curves in Rats Using Machine Learning from the Chemical Structure
O Obrezanova, A Martinsson, T Whitehead, S Mahmoud, A Bender, F Miljković, P Grabowski, B Irwin, I Oprisiu, G Conduit, M Segall, GF Smith, B Williamson, S Winiwarter, N Greene
– Molecular Pharmaceutics
(2022)
19,
1488
Latent Variables Capture Pathway-Level Points of Departure in High-Throughput Toxicogenomic Data.
D Basili, J Reynolds, J Houghton, S Malcomber, B Chambers, M Liddell, I Muller, A White, I Shah, LJ Everett, A Middleton, A Bender
– Chemical research in toxicology
(2022)
35,
670
dialogi: Utilising NLP with chemical and disease similarities to drive the identification of Drug-Induced Liver Injury literature
N Katritsis, A Liu, G Youssef, S Rathee, M MacMahon, W Hwang, L Wollman, N Han
(2022)
2022.03.11.483929
DILIC: An AI based classifier to search for Drug-Induced Liver Injury literature
S Rathee, M MacMahon, A Liu, N Katritsis, G Youssef, W Hwang, L Wollman, N Han
(2022)
2022.02.12.480184