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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 1 - 20 of 494 publications
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
– Mol Pharm
(2022)
19,
1488
(DOI: 10.1021/acs.molpharmaceut.2c00027)
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
(DOI: 10.1021/acs.chemrestox.1c00444)
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)
(DOI: 10.1101/2022.03.11.483929)
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)
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)
(DOI: 10.1101/2022.02.12.480184)
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)
(DOI: 10.1101/2022.01.07.475326)
Computational analyses of mechanism of action (MoA): data, methods and integration.
M-A Trapotsi, L Hosseini-Gerami, A Bender
– RSC Chemical Biology
(2022)
3,
170
(DOI: 10.1039/d1cb00069a)
Chapter 8 Using Artificial Intelligence for Drug Repurposing
A Bender
(2022)
2022-January,
147
(DOI: 10.1039/9781839163401-00147)
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)
Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity.
D Steadman, BN Atkinson, Y Zhao, NJ Willis, S Frew, A Monaghan, C Patel, E Armstrong, K Costelloe, L Magno, M Bictash, EY Jones, PV Fish, F Svensson
– Journal of medicinal chemistry
(2021)
65,
562
(DOI: 10.1021/acs.jmedchem.1c01735)
Machine Learning Models for Human In Vivo Pharmacokinetic Parameters with In-House Validation
F Miljković, A Martinsson, O Obrezanova, B Williamson, M Johnson, A Sykes, A Bender, N Greene
– Molecular Pharmaceutics
(2021)
18,
4520
(DOI: 10.1021/acs.molpharmaceut.1c00718)
Applications of Artificial Intelligence in Drug Design: Opportunities and Challenges.
M Thomas, A Boardman, M Garcia-Ortegon, H Yang, C de Graaf, A Bender
– Methods in molecular biology (Clifton, N.J.)
(2021)
2390,
1
(DOI: 10.1007/978-1-0716-1787-8_1)
In silico approaches in organ toxicity hazard assessment: Current status and future needs for predicting heart, kidney and lung toxicities
A Bassan, VM Alves, A Amberg, LT Anger, L Beilke, A Bender, A Bernal, MTD Cronin, JH Hsieh, C Johnson, R Kemper, M Mumtaz, L Neilson, M Pavan, A Pointon, J Pletz, P Ruiz, DP Russo, Y Sabnis, R Sandhu, M Schaefer, L Stavitskaya, DT Szabo, JP Valentin, D Woolley, C Zwickl, GJ Myatt
– Computational Toxicology
(2021)
20,
100188
(DOI: 10.1016/j.comtox.2021.100188)
In silico approaches in organ toxicity hazard assessment: current status and future needs in predicting liver toxicity.
A Bassan, VM Alves, A Amberg, LT Anger, S Auerbach, L Beilke, A Bender, MTD Cronin, KP Cross, J-H Hsieh, N Greene, R Kemper, MT Kim, M Mumtaz, T Noeske, M Pavan, J Pletz, DP Russo, Y Sabnis, M Schaefer, DT Szabo, J-P Valentin, J Wichard, D Williams, D Woolley, C Zwickl, GJ Myatt
– Computational toxicology (Amsterdam, Netherlands)
(2021)
20,
100187
(DOI: 10.1016/j.comtox.2021.100187)
Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning
U Norinder, O Spjuth, F Svensson
– Journal of cheminformatics
(2021)
13,
77
(DOI: 10.1186/s13321-021-00555-7)
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
(2021)
(DOI: 10.1101/2021.09.23.461089)
Prediction and identification of synergistic compound combinations against pancreatic cancer cells
Y KalantarMotamedi, RJ Choi, S-B Koh, JL Bramhall, T-P Fan, A Bender
– iScience
(2021)
24,
103080
(DOI: 10.1016/j.isci.2021.103080)
Cell morphology descriptors and gene ontology profiles improve prediction for mitochondrial toxicity
S Seal, MA Trapotsi, JC Puigvert, H Yang, O Spjuth, A Bender
– TOXICOLOGY LETTERS
(2021)
350,
S81
Artificial Intelligence in Drug Discovery and Computational Safety: What is Realistic, What are Illusions?
A Bender
– TOXICOLOGY LETTERS
(2021)
350,
S49
The impact of pooling animal histopathology control data on the statistical detection of treatment-related findings
PSR Wright, KA Briggs, R Thomas, GF Smith, G Maglennon, P Mikulskis, M Chapman, N Greene, A Bender
– TOXICOLOGY LETTERS
(2021)
350,
S63

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