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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 61 - 80 of 561 publications
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
(doi: 10.1101/2022.02.12.480184)
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)
Chapter 8 Using Artificial Intelligence for Drug Repurposing
A Bender
(2022)
2022-January,
147
(doi: 10.1039/9781839163401-00147)
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)
Computational analyses of mechanism of action (MoA): data, methods and integration
M-A Trapotsi, L Hosseini-Gerami, A Bender
– RSC Chem Biol
(2021)
3,
170
(doi: 10.1039/d1cb00069a)
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 Mol Biol
(2021)
2390,
1
(doi: 10.1007/978-1-0716-1787-8_1)
Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning
U Norinder, O Spjuth, F Svensson
– J Cheminform
(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)
2021.09.23.461089
(doi: 10.1101/2021.09.23.461089)
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, J-H 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, J-P 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
(2021)
20,
100187
(doi: 10.1016/j.comtox.2021.100187)
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)
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
(doi: 10.1016/s0378-4274(21)00395-7)
(link to publication)
Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty
LH Mervin, M-A Trapotsi, AM Afzal, IP Barrett, A Bender, O Engkvist
– Journal of Cheminformatics
(2021)
13,
62
(doi: 10.1186/s13321-021-00539-7)
Structural Insights into Notum Covalent Inhibition
Y Zhao, F Svensson, D Steadman, S Frew, A Monaghan, M Bictash, T Moreira, R Chalk, W Lu, PV Fish, EY Jones
– Journal of Medicinal Chemistry
(2021)
64,
11354
(doi: 10.1021/acs.jmedchem.1c00701)
Identification of SARS-CoV-2–induced pathways reveals drug repurposing strategies
N Han, W Hwang, K Tzelepis, P Schmerer, E Yankova, M MacMahon, W Lei, N M Katritsis, A Liu, U Felgenhauer, A Schuldt, R Harris, K Chapman, F McCaughan, F Weber, T Kouzarides
– Science Advances
(2021)
7,
eabh3032
(doi: 10.1126/sciadv.abh3032)
Computational drug repositioning for ischemic stroke: Neuroprotective drug discovery
Y Li, J Yang, Y Zhang, Q Meng, A Bender, X Chen
– Future Medicinal Chemistry
(2021)
13,
1271
(doi: 10.4155/fmc-2021-0022)
Transcriptional drug repositioning and cheminformatics approach for differentiation therapy of leukaemia cells.
Y KalantarMotamedi, F Ejeian, F Sabouhi, L Bahmani, AS Nejati, AM Bhagwat, AM Ahadi, AP Tafreshi, MH Nasr-Esfahani, A Bender
– Scientific Reports
(2021)
11,
12537
(doi: 10.1038/s41598-021-91629-x)

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