Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 101 - 120 of 562 publications
Author(s)
Publication title
Journal Name
Publication year
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
(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
(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
(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 Med Chem
(2021)
13
(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
(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
(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
(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
(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
Journal of Chemical Information and Modeling
(2021)
61
(doi: 10.1021/acs.jcim.1c00260)
CATMoS: Collaborative Acute Toxicity Modeling Suite
K Mansouri, AL Karmaus, J Fitzpatrick, G Patlewicz, P Pradeep, D Alberga, N Alepee, TEH Allen, D Allen, VM Alves, CH Andrade, TR Auernhammer, D Ballabio, S Bell, E Benfenati, S Bhattacharya, JV Bastos, S Boyd, JB Brown, SJ Capuzzi, Y Chushak, H Ciallella, AM Clark, V Consonni, PR Daga, S Ekins, S Farag, M Fedorov, D Fourches, D Gadaleta, F Gao, JM Gearhart, G Goh, JM Goodman, F Grisoni, CM Grulke, T Hartung, M Hirn, P Karpov, A Korotcov, GJ Lavado, M Lawless, X Li, T Luechtefeld, F Lunghini, GF Mangiatordi, G Marcou, D Marsh, T Martin, A Mauri, EN Muratov, GJ Myatt, D-T Nguyen, O Nicolotti, R Note, P Pande, AK Parks, T Peryea, AH Polash, R Rallo, A Roncaglioni, C Rowlands, P Ruiz, DP Russo, A Sayed, R Sayre, T Sheils, C Siegel, AC Silva, A Simeonov, S Sosnin, N Southall, J Strickland, Y Tang, B Teppen, IV Tetko, D Thomas, V Tkachenko, R Todeschini, C Toma, I Tripodi, D Trisciuzzi, A Tropsha, A Varnek, K Vukovic, Z Wang, L Wang, KM Waters, AJ Wedlake, SJ Wijeyesakere, D Wilson, Z Xiao, H Yang, G Zahoranszky-Kohalmi, AV Zakharov, FF Zhang, Z Zhang, T Zhao, H Zhu, KM Zorn, W Casey, NC Kleinstreuer
Environmental health perspectives
(2021)
129
(doi: 10.1289/EHP8495)
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
(doi: 10.1093/bib/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
(doi: 10.3390/agriculture11040321)
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
J Med Chem
(2021)
64
(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
(doi: 10.1021/acs.jcim.0c00864)
Structure-based identification of dual ligands at the A2AR 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
J Cheminform
(2021)
13
(doi: 10.1186/s13321-021-00492-5)
Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study
M Thomas, R Smith, NM O’Boyle, CD Graaf, A Bender
(2021)
(doi: 10.26434/chemrxiv.14138147.v1)
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
Assessing the Calibration in Toxicological in Vitro Models with Conformal Prediction
A Morger, F Svensson, SA McShane, N Gauraha, U Norinder, O Spjuth, A Volkamer
(2021)
(doi: 10.21203/rs.3.rs-220364/v1)
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
Front Pharmacol
(2021)
12
(doi: 10.3389/fphar.2021.618773)
Comparison of Cellular Morphological Descriptors and Molecular Fingerprints for the Prediction of Cytotoxicity- and Proliferation-Related Assays
S Seal, H Yang, L Vollmers, A Bender
Chemical Research in Toxicology
(2021)
34
(doi: 10.1021/acs.chemrestox.0c00303)
Yusuf Hamied Department of Chemistry
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