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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 1 - 20 of 467 publications
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)
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)
De novo transcriptome assembly, functional annotation and characterization of the Atlantic bluefin tuna (Thunnus thynnus) larval stage.
L Marisaldi, D Basili, G Gioacchini, A Canapa, O Carnevali
– Marine genomics
(2021)
58,
100834
(DOI: 10.1016/j.margen.2020.100834)
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)
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)
DOP07 Ulcerative Colitis associated single nucleotide polymorphisms found in transcription factor binding sites effect key pathogenesis pathways and facilitate patient stratification
D Modos, J Brooks-Warburton, P Sudhakar, M Madgwick, D Fazekas, M Szalay-Beko, JP Thomas, B Verstockt, A Watson, M Tremelling, M Parkes, S Vermeire, A Bender, SR Carding, T Korcsmaros
– Journal of Crohn's and Colitis
(2021)
15,
s045
(DOI: 10.1093/ecco-jcc/jjab073.046)
Deep Learning-Based Conformal Prediction of Toxicity
J Zhang, U Norinder, F Svensson
– Journal of Chemical Information and Modeling
(2021)
61,
2648
(DOI: 10.1021/acs.jcim.1c00208)
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study.
M Thomas, RT Smith, NM O'Boyle, C de Graaf, A Bender
– Journal of cheminformatics
(2021)
13,
39
(DOI: 10.1186/s13321-021-00516-0)
Discovery of Natural Products Targeting NQO1 via an Approach Combining Network-Based Inference and Identification of Privileged Substructures
Z Wu, Q Wang, H Yang, J Wang, W Li, G Liu, Y Yang, Y Zhao, Y Tang
– J Chem Inf Model
(2021)
61,
2486
(DOI: 10.1021/acs.jcim.1c00260)
Towards understanding antimicrobial activity, cytotoxicity and the mode of action of dichapetalins A and M using in silico and in vitro studies
MA Chama, D Modos, LH Mervin, KB-A Owusu, DM Ayine-Tora, B Egyir, L Paemka, G Yankson, M Ohashi, AM Afzal, A Bender
– Toxicon : official journal of the International Society on Toxinology
(2021)
193,
28
(DOI: 10.1016/j.toxicon.2021.01.002)
A spectroscopic approach to evaluate the effects of different soil tillage methods and nitrogen fertilization levels on the biochemical composition of durum wheat (Triticum turgidum subsp. durum) leaves and caryopses
C Pro, D Basili, V Notarstefano, A Belloni, M Fiorentini, S Zenobi, S Alia, A Vignini, R Orsini, E Giorgini
– Agriculture
(2021)
11,
321
(DOI: 10.3390/agriculture11040321)
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 2: a discussion of chemical and biological data used for AI in drug discovery
A Bender, I Cortes-Ciriano
– Drug discovery today
(2021)
26,
1040
(DOI: 10.1016/j.drudis.2020.11.037)
Carboxylesterase Notum Is a Druggable Target to Modulate Wnt Signaling.
ED Bayle, F Svensson, BN Atkinson, D Steadman, NJ Willis, HL Woodward, P Whiting, J-P Vincent, PV Fish
– Journal of Medicinal Chemistry
(2021)
64,
4289
(DOI: 10.1021/acs.jmedchem.0c01974)
Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions
M-A Trapotsi, LH Mervin, AM Afzal, N Sturm, O Engkvist, IP Barrett, A Bender
– Journal of Chemical Information and Modeling
(2021)
61,
1444
(DOI: 10.1021/acs.jcim.0c00864)
Structure-based identification of dual ligands at the A(2A)R and PDE10A with anti-proliferative effects in lung cancer cell-lines
L Kalash, I Winfield, D Safitri, M Bermudez, S Carvalho, R Glen, G Ladds, A Bender
– Journal of cheminformatics
(2021)
13,
17
(DOI: 10.1186/s13321-021-00492-5)
Inferring longitudinal cascades of mechanistic events in drug-induced liver injury from transcriptomic and histopathology data using sequential pattern and rule mining
A Liu, A Bender, J Munoz-Muriedas
– NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY
(2021)
394,
S18
Opsins and gonadal circadian rhythm in the swordfish (Xiphias gladius) ovary: Their potential roles in puberty and reproductive seasonality
D Basili, G Gioacchini, V Todisco, M Candelma, L Marisaldi, L Pappalardo, O Carnevali
– Gen Comp Endocrinol
(2021)
303,
113707
(DOI: 10.1016/j.ygcen.2020.113707)
Combination of Ginsenosides Rb2 and Rg3 Promotes Angiogenic Phenotype of Human Endothelial Cells via PI3K/Akt and MAPK/ERK Pathways
RJ Choi, SZ Mohamad Zobir, B Alexander-Dann, N Sharma, MKL Ma, BYH Lam, GSH Yeo, W Zhang, T-P Fan, A Bender
– Frontiers in Pharmacology
(2021)
12,
618773
(DOI: 10.3389/fphar.2021.618773)
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 1: Ways to make an impact, and why we are not there yet.
A Bender, I Cortés-Ciriano
– Drug discovery today
(2021)
26,
511
(DOI: 10.1016/j.drudis.2020.12.009)

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