skip to content

Data-Driven Drug Discovery and Molecular Informatics

Tips on using this search form

  • All search terms are case-insensitive
  • If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
  • To reset the search form, click here
  • Currently displaying 21 - 40 of 494 publications
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,
S61
Artificial Intelligence in Drug Discovery and Computational Safety: What is Realistic, What are Illusions?
A Bender
– TOXICOLOGY LETTERS
(2021)
350,
S49
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
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,
S216
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
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
– J Cheminform
(2021)
13,
62
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
Computational drug repositioning for ischemic stroke: Neuroprotective drug discovery
Y Li, J Yang, Y Zhang, Q Meng, A Bender, X Chen
– Future Med Chem
(2021)
13,
1271
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
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
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
Deep Learning-Based Conformal Prediction of Toxicity
J Zhang, U Norinder, F Svensson
– Journal of chemical information and modeling
(2021)
61,
2648
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
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
– J Cheminform
(2021)
13,
39
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
– Journal of Chemical Information and Modeling
(2021)
61,
2486
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
Network-based modeling of herb combinations in traditional Chinese medicine.
Y Wang, H Yang, L Chen, M Jafari, J Tang
– Briefings in Bioinformatics
(2021)
22,
bbab106
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
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 Discov Today
(2021)
26,
1040
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