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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 201 - 220 of 573 publications
Maximizing gain in high-throughput screening using conformal prediction
F Svensson, AM Avid, U Norinder, A Bender
– Journal of cheminformatics
(2018)
10,
7
(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
– RSC Medicinal Chemistry
(2018)
10,
148
(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,
1128
(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
– Nature communications
(2018)
9,
4699
(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 and Medicinal Chemistry
(2018)
26,
5974
(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
– J Chem Inf Model
(2018)
59,
1269
(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,
1119
(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
– Proc Natl Acad Sci U S A
(2018)
115,
e10505
(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
– Journal of chemical information and modeling
(2018)
58,
2051
(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
– Front Pharmacol
(2018)
9,
1096
(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,
2000
(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,
1870
(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,
2189
(doi: 10.1002/cmdc.201800533)
Synthesis of Structurally Diverse N‐Substituted Quaternary‐Carbon‐Containing Small Molecules from α,α‐Disubstituted Propargyl Amino Esters
N Mateu, SL Kidd, L Kalash, HF Sore, A Madin, A Bender, DR Spring
– Chemistry (Weinheim an der Bergstrasse, Germany)
(2018)
24,
13681
(doi: 10.1002/chem.201803143)
Understanding and predicting disease relationships through similarity fusion
E Oerton, I Roberts, PSH Lewis, T Guilliams, A Bender
– Bioinformatics
(2018)
35,
1213
(doi: 10.1093/bioinformatics/bty754)
admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties.
H Yang, C Lou, L Sun, J Li, Y Cai, Z Wang, W Li, G Liu, Y Tang
– Bioinformatics
(2018)
35,
1067
(doi: 10.1093/bioinformatics/bty707)
Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space.
L Kalash, J Cresser-Brown, J Habchi, C Morgan, DJ Miller, RC Glen, RK Allemann, A Bender
– Eur J Med Chem
(2018)
157,
1264
(doi: 10.1016/j.ejmech.2018.08.049)
GBM Drug Bank—a new resource for glioblastoma drug discovery and informatics research
F Svensson, B Westerman, T Würdinger, D Bailey
– Neuro-Oncology
(2018)
20,
1680
(doi: 10.1093/neuonc/noy122)
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,
5006
(doi: 10.1016/j.bmc.2018.08.021)
Comprehensive Characterization of Cancer Driver Genes and Mutations
MH Bailey, C Tokheim, E Porta-Pardo, S Sengupta, D Bertrand, A Weerasinghe, A Colaprico, MC Wendl, J Kim, B Reardon, P Kwok-Shing Ng, KJ Jeong, S Cao, Z Wang, J Gao, Q Gao, F Wang, EM Liu, L Mularoni, C Rubio-Perez, N Nagarajan, I Cortés-Ciriano, DC Zhou, W-W Liang, JM Hess, VD Yellapantula, D Tamborero, A Gonzalez-Perez, C Suphavilai, JY Ko, E Khurana, PJ Park, EM Van Allen, H Liang, MC3 Working Group, Cancer Genome Atlas Research Network, MS Lawrence, A Godzik, N Lopez-Bigas, J Stuart, D Wheeler, G Getz, K Chen, AJ Lazar, GB Mills, R Karchin, L Ding
– Cell
(2018)
174,
1034
(doi: 10.1016/j.cell.2018.07.034)

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