Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 141 - 160 of 574 publications
Author(s)
Publication title
Journal Name
Publication year
QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
I Cortés-Ciriano, C Škuta, A Bender, D Svozil
J Cheminform
(2020)
12
(doi: 10.1186/s13321-020-00444-5)
Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors
K McAulay, EA Hoyt, M Thomas, M Schimpl, MS Bodnarchuk, HJ Lewis, D Barratt, D Bhavsar, DM Robinson, MJ Deery, DJ Ogg, GJL Bernardes, RA Ward, MJ Waring, JG Kettle
J Am Chem Soc
(2020)
142
(doi: 10.1021/jacs.9b13391)
De novo transcriptome assembly, functional annotation and characterization of the Atlantic bluefin tuna (Thunnus thynnus) larval stage
M Luca, B Danilo, G Giorgia, C Oliana
(2020)
(doi: 10.1101/2020.05.27.118927)
QSAR-derived affinity fingerprints (part 1): Fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping
C Škuta, I Cortés-Ciriano, W Dehaen, P Kříž, GJP van Westen, IV Tetko, A Bender, D Svozil
J Cheminform
(2020)
12
(doi: 10.1186/s13321-020-00443-6)
Predicting pKa Using a Combination of Semi-Empirical Quantum Mechanics and Radial Basis Function Methods.
P Hunt, L Hosseini-Gerami, T Chrien, J Plante, DJ Ponting, M Segall
J Chem Inf Model
(2020)
60
(doi: 10.1021/acs.jcim.0c00105)
Using Predicted Bioactivity Profiles to Improve Predictive Modeling
U Norinder, O Spjuth, F Svensson
Journal of Chemical Information and Modeling
(2020)
60
(doi: 10.1021/acs.jcim.0c00250)
Exploring the Use of Compound-Induced Transcriptomic Data Generated From Cell Lines to Predict Compound Activity Toward Molecular Targets
B Baillif, J Wichard, O Méndez-Lucio, D Rouquié
Front Chem
(2020)
8
(doi: 10.3389/fchem.2020.00296)
Computational Chemistry on a Budget: Supporting Drug Discovery with Limited Resources
H Willems, S De Cesco, F Svensson
Journal of medicinal chemistry
(2020)
63
(doi: 10.1021/acs.jmedchem.9b02126)
Neurochemical underpinning of hemodynamic response to neuropsychiatric drugs: A meta- and cluster analysis of preclinical studies
LH Mervin, E Mitricheva, NK Logothetis, A Bifone, A Bender, HR Noori
Journal of Cerebral Blood Flow and Metabolism
(2020)
41
(doi: 10.1177/0271678X20916003)
EMDIP: An Entropy Measure to Discover Important Proteins in PPI networks.
H Bashiri, H Rahmani, V Bashiri, D Módos, A Bender
Comput Biol Med
(2020)
120
(doi: 10.1016/j.compbiomed.2020.103740)
Establishing GPCR Targets of hMAO Active Anthraquinones from Cassia obtusifolia Linn Seeds Using In Silico and In Vitro Methods.
P Paudel, SH Seong, FM Fauzi, A Bender, HA Jung, JS Choi
ACS Omega
(2020)
5
(doi: 10.1021/acsomega.0c00684)
Prediction and mechanistic analysis of Drug-Induced Liver Injury (DILI) based on chemical structure
A Liu, M Walter, P Wright, AM Bartosik, D Dolciami, A Elbasir, H Yang, A Bender
(2020)
(doi: 10.21203/rs.3.rs-16599/v1)
Computational Approaches to Identify Structural Alerts and Their Applications in Environmental Toxicology and Drug Discovery.
H Yang, C Lou, W Li, G Liu, Y Tang
Chemical research in toxicology
(2020)
33
(doi: 10.1021/acs.chemrestox.0c00006)
In Silico Prediction of Human Renal Clearance of Compounds Using Quantitative Structure-Pharmacokinetic Relationship Models.
J Chen, H Yang, L Zhu, Z Wu, W Li, Y Tang, G Liu
Chem Res Toxicol
(2020)
33
(doi: 10.1021/acs.chemrestox.9b00447)
De novo generation of hit-like molecules from gene expression signatures using artificial intelligence
O Méndez-Lucio, B Baillif, D-A Clevert, D Rouquié, J Wichard
Nat Commun
(2020)
11
(doi: 10.1038/s41467-019-13807-w)
THE APPLICATION OF ITERATIVE SCREENING TO HIT IDENTIFICATION
F Svensson, A Bender, U Norinder
(2020)
Integrated network analysis using patient-specific single-nucleotide polymorphism profiles uncovers new pathways involved in ulcerative colitis pathogenesis
D Modos, J Brooks, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, S Vermeire, T Korcsmaros, A Bender
JOURNAL OF CROHNS & COLITIS
(2020)
14
Bioinformatic Approaches in the Understanding of Mechanism of Action (MoA)
M-A Trapotsi, I Barrett, O Engkvist, A Bender
(2020)
Drug Combination Modeling
AHC Vlot, DJ Mason, KC Bulusu, A Bender
(2020)
1-3
(doi: 10.1016/B978-0-12-801238-3.11569-7)
Structural Chemogenomics Profiling Protein-Ligand Interactions in Polypharmacological Space
B Briels, C De Graaf, A Bender
(2020)
Yusuf Hamied Department of Chemistry
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