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Currently displaying 41 - 60 of 559 publications

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)

Using biological and chemical information to improve understanding of drug mechanism of action on the systems-level

L Hosseini.Gerami

(2022)

(doi: 10.17863/CAM.93644)

Using transcriptomic data to detect, understand, and treat injury in the context of drug toxicity and fibrotic disease

A Liu

(2022)

(doi: 10.17863/CAM.93468)

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)

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)

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)

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.2c000761733)

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

(doi: 10.1080/2162402X.2022.2083755)

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

(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)

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

– Nat Commun

(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

(doi: 10.10201/acs.molpharmaceut.2c00027)