Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 201 - 220 of 582 publications
Author(s)
Publication title
Journal Name
Publication year
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)
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)
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)
Computational Prediction of Site of Metabolism for UGT-Catalyzed Reactions
Y Cai, H Yang, W Li, G Liu, PW Lee, Y Tang
J Chem Inf Model
(2019)
59
(doi: 10.1021/acs.jcim.8b00851)
Bioinformatic Approaches in the Understanding of Mechanism of Action (MoA)
MA Trapotsi, I Barrett, O Engkvist, A Bender
(2019)
(doi: 10.1002/9783527818242.ch11)
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
Traditional Chinese Medicine Herbal Drugs: From Heritage to Future Developments
TP Fan, Y Zhu, C Leon, G Franz, A Bender, X Zheng
(2019)
32
(doi: 10.1007/978-3-030-11751-1_4)
Maximizing gain in high-throughput screening using conformal prediction.
F Svensson, AM Avid, U Norinder, A Bender
J Cheminform
(2018)
10
(doi: 10.1186/s13321-018-0260-4)
ADMET-score – a comprehensive scoring function for evaluation of chemical drug-likeness
L Guan, H Yang, Y Cai, L Sun, P Di, W Li, G Liu, Y Tang
Medchemcomm
(2018)
10
(doi: 10.1039/c8md00472b)
Prediction of Farnesoid X Receptor Disruptors with Machine Learning Methods
Y Chen, H Yang, Z Wu, G Liu, Y Tang, W Li
Chemical research in toxicology
(2018)
31
(doi: 10.1021/acs.chemrestox.8b00162)
Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs
HR Noori, LH Mervin, V Bokharaie, Ö Durmus, L Egenrieder, S Fritze, B Gruhlke, G Reinhardt, H-H Schabel, S Staudenmaier, NK Logothetis, A Bender, R Spanagel
Nat Commun
(2018)
9
(doi: 10.1038/s41467-018-07239-1)
Discovery of a non-toxic [1,2,4]triazolo[1,5-a]pyrimidin-7-one (WS-10) that modulates ABCB1-mediated multidrug resistance (MDR).
L Chang, M Xiao, L Yang, S Wang, S-Q Wang, A Bender, A Hu, Z-S Chen, B Yu, H-M Liu
Bioorganic & Medicinal Chemistry
(2018)
26
(doi: 10.1016/j.bmc.2018.10.027)
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural Networks
I Cortés-Ciriano, A Bender
Journal of Chemical Information and Modeling
(2018)
59
(doi: 10.1021/acs.jcim.8b00542)
Information-Derived Mechanistic Hypotheses for Structural Cardiotoxicity.
F Svensson, A Zoufir, S Mahmoud, AM Afzal, I Smit, KA Giblin, PJ Clements, JT Mettetal, A Pointon, JS Harvey, N Greene, RV Williams, A Bender
Chemical research in toxicology
(2018)
31
(doi: 10.1021/acs.chemrestox.8b00159)
Discovery of a small-molecule inhibitor of specific serine residue BAD phosphorylation.
V Pandey, B Wang, CD Mohan, AR Raquib, S Rangappa, V Srinivasa, JE Fuchs, KS Girish, T Zhu, A Bender, L Ma, Z Yin, Basappa, KS Rangappa, PE Lobie
Proceedings of the National Academy of Sciences
(2018)
115
(doi: 10.1073/pnas.1804897115)
ADMETopt: A Web Server for ADMET Optimization in Drug Design via Scaffold Hopping
H Yang, L Sun, Z Wang, W Li, G Liu, Y Tang
J Chem Inf Model
(2018)
58
(doi: 10.1021/acs.jcim.8b00532)
Using machine learning to predict synergistic antimalarial compound combinations with novel structures
DJ Mason, RT Eastman, RPI Lewis, IP Stott, R Guha, A Bender
Frontiers in Pharmacology
(2018)
9
(doi: 10.3389/fphar.2018.01096)
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening
I Cortés-Ciriano, NC Firth, A Bender, O Watson
Journal of Chemical Information and Modeling
(2018)
58
(doi: 10.1021/acs.jcim.8b00376)
Prospectively Validated Proteochemometric Models for the Prediction of Small-Molecule Binding to Bromodomain Proteins
KA Giblin, SJ Hughes, H Boyd, P Hansson, A Bender
Journal of Chemical Information and Modeling
(2018)
58
(doi: 10.1021/acs.jcim.8b00400)
In Silico Prediction of Blood-Brain Barrier Permeability of Compounds by Machine Learning and Resampling Methods.
Z Wang, H Yang, Z Wu, T Wang, W Li, Y Tang, G Liu
Chemmedchem
(2018)
13
(doi: 10.1002/cmdc.201800533)
Yusuf Hamied Department of Chemistry
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