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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 101 - 120 of 574 publications
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
(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,
047013
(doi: 10.1289/EHP8495)
Network-based modeling of herb combinations in traditional Chinese medicine
Y Wang, H Yang, L Chen, M Jafari, J Tang
– Brief Bioinform
(2021)
22,
bbab106
(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,
321
(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
– 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
– J Chem Inf Model
(2021)
61,
1444
(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
– Journal of cheminformatics
(2021)
13,
17
(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)
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
– Frontiers in pharmacology
(2021)
12,
618773
(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,
422
(doi: 10.1021/acs.chemrestox.0c00303)
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,
1040
(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, TL 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
– Physical Review D
(2021)
103,
022004
(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,
28
(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,
6
(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,
6274
(doi: 10.1039/d1ob00612f)
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
(link to publication)
Artificial Intelligence in Drug Discovery and Computational Safety: What is Realistic, What are Illusions?
A Bender
– TOXICOLOGY LETTERS
(2021)
350,
S49
(link to publication)
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
(link to publication)
Chapter 5. Concepts and Applications of Conformal Prediction in Computational Drug Discovery
I Cortés-Ciriano, A Bender
(2021)
2021-January,
63
(doi: 10.1039/9781788016841-00063)

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