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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 181 - 200 of 574 publications
A decision-theoretic approach to the evaluation of machine learning algorithms in computational drug discovery.
OP Watson, I Cortes-Ciriano, AR Taylor, JA Watson
– Bioinformatics
(2019)
35,
4656
(doi: 10.1093/bioinformatics/btz293)
Insights into mechanisms and severity of drug-induced liver injury via computational systems toxicology approach.
Y Peng, Z Wu, H Yang, Y Cai, G Liu, W Li, Y Tang
– Toxicology letters
(2019)
312,
22
(doi: 10.1016/j.toxlet.2019.05.005)
Characterizing ABC-transporter substrate-likeness using a clean-slate genetic background
A Sokolov, S Ashenden, N Sahin, R Lewis, N Erdem, E Ozaltan, A Bender, FP Roth, M Cokol
– Frontiers in Pharmacology
(2019)
10,
448
(doi: 10.3389/fphar.2019.00448)
Detecting the mutational signature of homologous recombination deficiency in clinical samples
DC Gulhan, JJ-K Lee, GEM Melloni, I Cortés-Ciriano, PJ Park
– Nature Genetics
(2019)
51,
912
(doi: 10.1038/s41588-019-0390-2)
Sulfated Ceria Catalyzed Synthesis of Imidazopyridines and Their Implementation as DNA Minor Groove Binders.
S Mohan, S Rangappa, NC Anilkumar, JE Fuchs, A Bender, Basappa, KS Rangappa, R Bhatnagar
– Chemistry and Biodiversity
(2019)
16,
e1800435
(doi: 10.1002/cbdv.201800435)
Multitask Modeling with Confidence Using Matrix Factorization and Conformal Prediction.
U Norinder, F Svensson
– Journal of chemical information and modeling
(2019)
59,
1598
(doi: 10.1021/acs.jcim.9b00027)
Linked-read analysis identifies mutations in single-cell DNA-sequencing data
CL Bohrson, AR Barton, MA Lodato, RE Rodin, LJ Luquette, VV Viswanadham, DC Gulhan, I Cortés-Ciriano, MA Sherman, M Kwon, ME Coulter, A Galor, CA Walsh, PJ Park
– Nature Genetics
(2019)
51,
749
(doi: 10.1038/s41588-019-0366-2)
In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models
L Sun, H Yang, Y Cai, W Li, G Liu, Y Tang
– J Chem Inf Model
(2019)
59,
973
(doi: 10.1021/acs.jcim.8b00551)
Synthesis of CC, CN coupled novel substituted dibutyl benzothiazepinone derivatives and evaluation of their thrombin inhibitory activity.
CP Baburajeev, CD Mohan, V Pandey, S Rangappa, N Shivalingegowda, L Kalash, S Devaraja, A Bender, PE Lobie, KS Rangappa, Basappa
– Bioorganic chemistry
(2019)
87,
142
(doi: 10.1016/j.bioorg.2019.03.004)
Insights into pesticide toxicity against aquatic organism: QSTR models on Daphnia Magna
L He, K Xiao, C Zhou, G Li, H Yang, Z Li, J Cheng
– Ecotoxicology and environmental safety
(2019)
173,
285
(doi: 10.1016/j.ecoenv.2019.02.014)
Prediction of UGT-mediated Metabolism Using the Manually Curated MetaQSAR Database
A Mazzolari, AM Afzal, A Pedretti, B Testa, G Vistoli, A Bender
– ACS Medicinal Chemistry Letters
(2019)
10,
633
(doi: 10.1021/acsmedchemlett.8b00603)
From expression footprints to causal pathways: contextualizing large signaling networks with CARNIVAL
A Liu, P Trairatphisan, E Gjerga, A Didangelos, J Barratt, J Saez-Rodriguez
(2019)
541888
(doi: 10.1101/541888)
Correction to: Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson's disease: a comparison of 33 human and animal studies.
E Oerton, A Bender
– BMC neurology
(2019)
19,
16
(doi: 10.1186/s12883-019-1240-7)
In silico prediction of chemical reproductive toxicity using machine learning
C Jiang, H Yang, P Di, W Li, Y Tang, G Liu
– J Appl Toxicol
(2019)
39,
844
(doi: 10.1002/jat.3772)
Systems genomics of ulcerative colitis: combining GWAS and signalling networks for patient stratification and individualised drug targeting in ulcerative colitis
J Brooks, D Modos, P Sudhakar, D Fazekas, A Zoufir, A Watson, M Tremelling, B Verstockt, S Vermeire, A Bender, S Carding, T Korcsmaros
– Journal of Crohn's and Colitis
(2019)
13,
S006
(doi: 10.1093/ecco-jcc/jjy222.009)
P011 Signalling and transcriptional network propagation uncovers novel ulcerative colitis pathogenetic pathways from single-nucleotide polymorphisms
D Modos, J Brooks, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, S Vermeire, T Korcsmaros, A Bender
– Journal of Crohn's and Colitis
(2019)
13,
S91
(doi: 10.1093/ecco-jcc/jjy222.135)
In silico prediction of chemical aquatic toxicity for marine crustaceans via machine learning.
L Liu, H Yang, Y Cai, Q Cao, L Sun, Z Wang, W Li, G Liu, PW Lee, Y Tang
– Toxicol Res (Camb)
(2019)
8,
341
(doi: 10.1039/c8tx00331a)
Computational Prediction of Site of Metabolism for UGT-Catalyzed Reactions.
Y Cai, H Yang, W Li, G Liu, PW Lee, Y Tang
– Journal of chemical information and modeling
(2019)
59,
1085
(doi: 10.1021/acs.jcim.8b00851)
Traditional Chinese Medicine Herbal Drugs: From Heritage to Future Developments
TP Fan, Y Zhu, C Leon, G Franz, A Bender, X Zheng
(2019)
32,
59
(doi: 10.1007/978-3-030-11751-1_4)
SYSTEMS GENOMICS OF ULCERATIVE COLITIS: COMBINING GWAS, SIGNALLING AND TRANSCRIPTIONAL NETWORKS TO UNCOVER NOVEL PATHOGENIC PATHWAYS
J Brooks, D Modos, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, M Tremelling, A Watson, S Carding, S Vermeire, A Bender, T Korcsmaros
– GASTROENTEROLOGY
(2019)
156,
S605
(link to publication)

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