Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 121 - 140 of 582 publications
Author(s)
Publication title
Journal Name
Publication year
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
Biology Direct
(2021)
16
(doi: 10.1186/s13062-020-00285-0)
A transcriptomics-based new approach methodology (NAM) identifies points of departure (PoDs) of adaptive stress in HepG2 cells
D Basili, B Chambers, M Liddell, J Houghton, A White, I Shah, A Middleton, A Bender
TOXICOLOGY LETTERS
(2021)
350
Chapter 5. Concepts and Applications of Conformal Prediction in Computational Drug Discovery
I Cortés-Ciriano, A Bender
(2021)
2021-January
(doi: 10.1039/9781788016841-00063)
Prediction of inotropic effect based on calcium transients in human iPSC-derived cardiomyocytes using novel waveform parameters and a modified random forest algorithm
H Yang, O Obrezanova, A Pointon, W Stebbeds, J Francis, KA Beattie, P Clements, JS Harvey, GF Smith, A Bender
TOXICOLOGY LETTERS
(2021)
350
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
Artificial Intelligence in Drug Discovery and Computational Safety: What is Realistic, What are Illusions?
A Bender
TOXICOLOGY LETTERS
(2021)
350
Diversity-orientated synthesis of macrocyclic heterocycles using a double S N Ar 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
Gen Comp Endocrinol
(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
Mar 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 Discov Today
(2020)
26
(doi: 10.1016/j.drudis.2020.12.009)
5-Phenyl-1,3,4-oxadiazol-2(3<i>H</i>)-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
Commun Biol
(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 Discov
(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
J Med Chem
(2020)
63
(doi: 10.1021/acs.jmedchem.0c00660)
Yusuf Hamied Department of Chemistry
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