Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 201 - 220 of 559 publications
Author(s)
Publication title
Journal Name
Publication year
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)
Traditional Chinese Medicine Herbal Drugs: From Heritage to Future Developments
T-P Fan, Y Zhu, C Leon, G Franz, A Bender, X Zheng
(2019)
32
(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
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
(2018)
59
(doi: 10.1021/acs.jcim.8b00851)
Maximizing gain in high-throughput screening using conformal prediction.
F Svensson, AM Avid, U Norinder, A Bender
Journal of cheminformatics
(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)
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)
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)
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
(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
Chem Res Toxicol
(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 of the United States of America
(2018)
115
(doi: 10.1073/pnas.1804897115)
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)
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)
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening.
I Cortés-Ciriano, NC Firth, A Bender, O Watson
J Chem Inf Model
(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)
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
(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
(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 (Oxford, England)
(2018)
35
(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
European journal of medicinal chemistry
(2018)
157
(doi: 10.1016/j.ejmech.2018.08.049)
Yusuf Hamied Department of Chemistry
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CB2 1EW
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