Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 221 - 240 of 584 publications
Author(s)
Publication title
Journal Name
Publication year
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 – A European Journal
(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
(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)
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
(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
(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
(doi: 10.1016/j.cell.2018.07.034)
A decision theoretic approach to model evaluation in computational drug discovery
O Watson, I Cortes-Ciriano, A Taylor, JA Watson
(2018)
Emerging Patents in the Therapeutic Areas of Glioma and Glioblastoma.
M Harris, F Svensson, L Kopanitsa, GR Ladds, D Bailey
Expert Opinion on Therapeutic Patents
(2018)
(doi: 10.1080/13543776.2018.1494155.)
Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics
D Merk, F Grisoni, L Friedrich, E Gelzinyte, G Schneider
Journal of medicinal chemistry
(2018)
61
(doi: 10.1021/acs.jmedchem.8b00494)
Extending in Silico Protein Target Prediction Models to Include Functional Effects.
LH Mervin, AM Afzal, L Brive, O Engkvist, A Bender
Frontiers in Pharmacology
(2018)
9
(doi: 10.3389/fphar.2018.00613)
Endocrine-disrupting chemicals in aquatic environment: what are the risks for fish gametes?
O Carnevali, S Santangeli, I Forner-Piquer, D Basili, F Maradonna
Fish Physiol Biochem
(2018)
44
(doi: 10.1007/s10695-018-0507-z)
Identification of Nontoxic Substructures: A New Strategy to Avoid Potential Toxicity Risk.
H Yang, L Sun, W Li, G Liu, Y Tang
Toxicol Sci
(2018)
165
(doi: 10.1093/toxsci/kfy146)
In Silico Computational Transcriptomics Reveals Novel Endocrine Disruptors in Largemouth Bass (Micropterus salmoides)
D Basili, J-L Zhang, J Herbert, K Kroll, ND Denslow, CJ Martyniuk, F Falciani, P Antczak
Environmental Science & Technology
(2018)
52
(doi: 10.1021/acs.est.8b02805)
Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design
D Merk, F Grisoni, L Friedrich, E Gelzinyte, G Schneider
MedChemComm
(2018)
9
(doi: 10.1039/c8md00134k)
Comprehensive analysis of chromothripsis in 2,658 human cancers using whole-genome sequencing
I Cortés-Ciriano, J-K Lee, R Xi, D Jain, YL Jung, L Yang, D Gordenin, LJ Klimczak, C-Z Zhang, DS Pellman, PJ Park, OBOTPSVW Group, TITP-CAOWG Network
(2018)
(doi: 10.1101/333617)
Can the inhibition of cytochrome P450 in aquatic invertebrates due to azole fungicides be estimated with in silico and in vitro models and extrapolated between species?
M Gottardi, JD Tyzack, A Bender, N Cedergreen
Aquatic toxicology (Amsterdam, Netherlands)
(2018)
201
(doi: 10.1016/j.aquatox.2018.05.017)
A fast and quantitative method for post-translational modification and variant enabled mapping of peptides to genomes
CN Schlaffner, GJ Pirklbauer, A Bender, JAJ Steen, JS Choudhary
Journal of visualized experiments : JoVE
(2018)
2018
(doi: 10.3791/57633)
Multiclassification Prediction of Enzymatic Reactions for Oxidoreductases and Hydrolases Using Reaction Fingerprints and Machine Learning Methods
Y Cai, H Yang, W Li, G Liu, PW Lee, Y Tang
J Chem Inf Model
(2018)
58
(doi: 10.1021/acs.jcim.7b00656)
Yusuf Hamied Department of Chemistry
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CB2 1EW
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