Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 121 - 140 of 562 publications
Author(s)
Publication title
Journal Name
Publication year
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 2: a discussion of chemical and biological data
A Bender, I Cortes-Ciriano
Drug Discovery Today
(2021)
26
(doi: 10.1016/j.drudis.2020.11.037)
A demonstration of improved constraints on primordial gravitational waves with delensing
PAR Ade, Z Ahmed, M Amiri, AJ Anderson, JE Austermann, JS Avva, D Barkats, RB Thakur, JA Beall, AN Bender, BA Benson, F Bianchini, CA Bischoff, LE Bleem, JJ Bock, H Boenish, E Bullock, V Buza, JE Carlstrom, CL Chang, JR Cheshire, HC Chiang, T-L Chou, R Citron, J Connors, CC Moran, J Cornelison, TM Crawford, AT Crites, M Crumrine, A Cukierman, T de Haan, M Dierickx, MA Dobbs, L Duband, W Everett, S Fatigoni, JP Filippini, S Fliescher, J Gallicchio, EM George, TS Germaine, N Goeckner-Wald, DC Goldfinger, J Grayson, N Gupta, G Hall, M Halpern, NW Halverson, S Harrison, S Henderson, JW Henning, SR Hildebrandt, GC Hilton, GP Holder, WL Holzapfel, JD Hrubes, N Huang, J Hubmayr, H Hui, KD Irwin, J Kang, KS Karkare, E Karpel, S Kefeli, SA Kernasovskiy, L Knox, JM Kovac, CL Kuo, K Lau, AT Lee, EM Leitch, D Li, A Lowitz, A Manzotti, JJ McMahon, KG Megerian, SS Meyer, M Millea, LM Mocanu, L Moncelsi, J Montgomery, A Nadolski, T Namikawa, T Natoli, CB Netterfield, HT Nguyen, JP Nibarger, G Noble, V Novosad, R O’Brient, RW Ogburn, Y Omori, S Padin, S Palladino, S Patil, T Prouve, C Pryke, B Racine, CL Reichardt, CD Reintsema, S Richter, JE Ruhl, BR Saliwanchik, KK Schaffer, A Schillaci, BL Schmitt, R Schwarz, CD Sheehy, C Sievers, G Smecher, A Soliman, AA Stark, B Steinbach, RV Sudiwala, GP Teply, KL Thompson, JE Tolan, C Tucker, AD Turner, C Umiltà, T Veach, JD Vieira, AG Vieregg, A Wandui, G Wang, AC Weber, N Whitehorn, DV Wiebe, J Willmert, CL Wong, WLK Wu, H Yang, V Yefremenko, KW Yoon, E Young, C Yu, L Zeng, C Zhang
Physical Review D
(2021)
103
(doi: 10.1103/PhysRevD.103.022004)
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
(2021)
193
(doi: 10.1016/j.toxicon.2021.01.002)
Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure.
A Liu, M Walter, P Wright, A Bartosik, D Dolciami, A Elbasir, H Yang, A Bender
Biol Direct
(2021)
16
(doi: 10.1186/s13062-020-00285-0)
Diversity-orientated synthesis of macrocyclic heterocycles using a double SNAr approach.
P Raubo, RJ Carbajo, W McCoull, J Raubo, M Thomas
Organic & Biomolecular Chemistry
(2021)
19
(doi: 10.1039/d1ob00612f)
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
General and comparative endocrinology
(2020)
303
(doi: 10.1016/j.ygcen.2020.113707)
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
(2020)
58
(doi: 10.1016/j.margen.2020.100834)
Systematic Analysis of Protein Targets Associated with Adverse Events of Drugs from Clinical Trials and Postmarketing Reports.
IA Smit, AM Afzal, CHG Allen, F Svensson, T Hanser, A Bender
Chemical Research in Toxicology
(2020)
34
(doi: 10.1021/acs.chemrestox.0c00294)
New Associations Between Drug-Induced Adverse Events in Animal Models and Humans Reveal Novel Candidate Safety Targets
KA Giblin, D Basili, AM Afzal, L Rosenbrier-Ribeiro, N Greene, I Barrett, SJ Hughes, A Bender
Chemical Research in Toxicology
(2020)
34
(doi: 10.1021/acs.chemrestox.0c00311)
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
(2020)
26
(doi: 10.1016/j.drudis.2020.12.009)
Using Predicted Bioactivity Profiles to Improve Predictive Modeling (vol 60, pg 2830, 2020)
U Norinder, O Spjuth, F Svensson
Journal of chemical information and modeling
(2020)
60
(doi: 10.1021/acs.jcim.0c01327)
5-Phenyl-1,3,4-oxadiazol-2(3 H)-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit
W Mahy, NJ Willis, Y Zhao, HL Woodward, F Svensson, J Sipthorp, L Vecchia, RR Ruza, J Hillier, S Kjær, S Frew, A Monaghan, M Bictash, PC Salinas, P Whiting, J-P Vincent, EY Jones, PV Fish
Journal of medicinal chemistry
(2020)
63
(doi: 10.1021/acs.jmedchem.0c01391)
Network integration and modelling of dynamic drug responses at multi-omics levels
N Selevsek, F Caiment, R Nudischer, H Gmuender, I Agarkova, FL Atkinson, I Bachmann, V Baier, G Barel, C Bauer, S Boerno, N Bosc, O Clayton, H Cordes, S Deeb, S Gotta, P Guye, A Hersey, FMI Hunter, L Kunz, A Lewalle, M Lienhard, J Merken, J Minguet, B Oliveira, C Pluess, U Sarkans, Y Schrooders, J Schuchhardt, I Smit, C Thiel, B Timmermann, M Verheijen, T Wittenberger, W Wolski, A Zerck, S Heymans, L Kuepfer, A Roth, R Schlapbach, S Niederer, R Herwig, J Kleinjans
Communications Biology
(2020)
3
(doi: 10.1038/s42003-020-01302-8)
Transcriptomics predicts compound synergy in drug and natural product treated glioblastoma cells
L-L Pruteanu, L Kopanitsa, D Módos, E Kletnieks, E Samarova, A Bender, LD Gomez, DS Bailey
PloS one
(2020)
15
(doi: 10.1371/journal.pone.0239551)
Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein-Ligand Predictions
LH Mervin, AM Afzal, O Engkvist, A Bender
Journal of Chemical Information and Modeling
(2020)
60
(doi: 10.1021/acs.jcim.0c00476)
Identification of SARS-CoV-2 induced pathways reveal drug repurposing strategies
N Han, W Hwang, K Tzelepis, P Schmerer, E Yankova, M MacMahon, W Lei, NM Katritsis, A Liu, A Schuldt, R Harris, K Chapman, F McCaughan, F Weber, T Kouzarides
(2020)
(doi: 10.1101/2020.08.24.265496)
Changing the HTS Paradigm: AI-Driven Iterative Screening for Hit Finding.
GHS Dreiman, M Bictash, PV Fish, L Griffin, F Svensson
SLAS discovery : advancing life sciences R & D
(2020)
26
(doi: 10.1177/2472555220949495)
Screening of a Custom-Designed Acid Fragment Library Identifies 1‑Phenylpyrroles and 1‑Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity
W Mahy, M Patel, D Steadman, HL Woodward, BN Atkinson, F Svensson, NJ Willis, A Flint, D Papatheodorou, Y Zhao, L Vecchia, RR Ruza, J Hillier, S Frew, A Monaghan, A Costa, M Bictash, MW Walter, EY Jones, PV Fish
Journal of medicinal chemistry
(2020)
63
(doi: 10.1021/acs.jmedchem.0c00660)
Discovery of a heme-binding domain in a neuronal voltage-gated potassium channel
MJ Burton, J Cresser-Brown, M Thomas, N Portolano, J Basran, SL Freeman, H Kwon, AR Bottrill, MJ Llansola-Portoles, AA Pascal, R Jukes-Jones, T Chernova, R Schmid, NW Davies, NM Storey, P Dorlet, PCE Moody, JS Mitcheson, EL Raven
The Journal of biological chemistry
(2020)
295
(doi: 10.1074/jbc.ra120.014150)
Insights into the synergistic mechanism of target resistance: A case study of N. lugens RDL-GABA receptors and fipronil
T Li, C Zhou, N Zheng, H Yang, G Kuang, X Shao, Z Li, J Cheng
Biophysical chemistry
(2020)
265
(doi: 10.1016/j.bpc.2020.106426)
Yusuf Hamied Department of Chemistry
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CB2 1EW
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