Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 181 - 200 of 556 publications
Author(s)
Publication title
Journal Name
Publication year
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity
CHG Allen, LH Mervin, SY Mahmoud, A Bender
Journal of Cheminformatics
(2019)
11
(doi: 10.1186/s13321-019-0356-5)
Setting of a precision farming robotic laboratory for cropping system sustainability and food safety and security: Preliminary results
R Orsini, D Basili, M Belletti, D Bentivoglio, CA Bozzi, S Chiappini, C Conti, A Galli, E Giorgini, M Fiorentini, ES Malinverni, A Mancini, L Mazzanti, E Monaci, G Passerini, C Pro, R Santilocchi, A Vignini, S Zenobi, P Zingaretti
IOP Conference Series Earth and Environmental Science
(2019)
275
(doi: 10.1088/1755-1315/275/1/012021)
A de novo transcriptome assembly approach elucidates the dynamics of ovarian maturation in the swordfish (Xiphias gladius)
G Gioacchini, L Marisaldi, D Basili, M Candelma, P Pignalosa, R Aiese Cigliano, W Sanseverino, G Hardiman, O Carnevali
Scientific reports
(2019)
9
(doi: 10.1038/s41598-019-43872-6)
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 (Oxford, England)
(2019)
35
(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
Toxicol Lett
(2019)
312
(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
(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
Nat Genet
(2019)
51
(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 & biodiversity
(2019)
16
(doi: 10.1002/cbdv.201800435)
Multitask Modeling with Confidence Using Matrix Factorization and Conformal Prediction.
U Norinder, F Svensson
J Chem Inf Model
(2019)
59
(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
Nat Genet
(2019)
51
(doi: 10.1038/s41588-019-0366-2)
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
Bioorg Chem
(2019)
87
(doi: 10.1016/j.bioorg.2019.03.004)
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
Journal of Chemical Information and Modeling
(2019)
59
(doi: 10.1021/acs.jcim.8b00551)
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
(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
(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)
(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 Neurol
(2019)
19
(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
(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
(doi: 10.1093/ecco-jcc/jjy222.009)
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
(doi: 10.1039/c8tx00331a)
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
(doi: 10.1093/ecco-jcc/jjy222.135)
Yusuf Hamied Department of Chemistry
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CB2 1EW
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enquiries@ch.cam.ac.uk
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