scRNA-Seq-based drug repurposing targeting idiopathic pulmonary fibrosis (IPF)
A Liu, J-H Lee, N Han, A Bender
(2022)
(DOI: 10.1101/2022.09.17.508360)
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
(DOI: 10.1016/j.toxlet.2022.07.045)
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)
(DOI: 10.1101/2022.08.24.505120)
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
(DOI: 10.1038/s42003-022-03763-5)
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
(DOI: 10.1021/acsptsci.2c00044)
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)
(DOI: 10.1101/2022.08.11.503624)
Compound Repurposing Using Chemical and Biological Data – On Types of Information and Lessons Learned
A Bender
– Compound Repurposing Using Chemical and Biological Data – On Types of Information and Lessons Learned
(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)
(DOI: 10.1101/2022.07.20.500792)
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
(DOI: 10.1021/acs.jcim.1c01334)
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
(DOI: 10.1021/acschembio.2c00076)
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
(DOI: 10.1371/journal.pcbi.1010148)
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
(DOI: 10.1038/s41570-022-00391-9)
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
– Nature Communications
(2022)
13,
2299
(DOI: 10.1038/s41467-022-29998-8)
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
(DOI: 10.3390/ijms23094784)
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)
(DOI: 10.26434/chemrxiv-2022-prz2r)
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
Deriving waveform parameters from calcium transients in human iPSC-derived cardiomyocytes to predict cardiac activity with machine learning.
H Yang, W Stebbeds, J Francis, A Pointon, O Obrezanova, KA Beattie, P Clements, JS Harvey, GF Smith, A Bender
– Stem Cell Reports
(2022)
17,
556
(DOI: 10.1016/j.stemcr.2022.01.009)
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
– biorxiv
(2022)
2022.01.07.475326
(DOI: 10.1101/2022.01.07.475326)
DDREL: From drug-drug relationships to drug repurposing
M Allahgholi, H Rahmani, D Javdani, Z Sadeghi-Adl, A Bender, D Módos, G Weiss
– Intelligent Data Analysis
(2022)
26,
221
(DOI: 10.3233/ida-215745)