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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 1 - 20 of 425 publications
Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity
W Mahy, M Patel, D Steadman, HL Woodward, BN Atkinson, F Svensson, NJ Willis, A Flint, D Papatheodorou, Y Zhao, L Vecchia, RR Ruza, J Hillier, S Frew, A Monaghan, A Costa, M Bictash, MW Walter, EY Jones, PV Fish
– Journal of Medicinal Chemistry
(2020)
63,
9464
(DOI: 10.1021/acs.jmedchem.0c00660)
Changing the HTS Paradigm: AI-Driven Iterative Screening for Hit Finding
GHS Dreiman, M Bictash, PV Fish, L Griffin, F Svensson
– SLAS DISCOVERY Advancing Life Sciences
(2020)
247255522094949
(DOI: 10.1177/2472555220949495)
Discovery of a heme-binding domain in a neuronal voltage-gated potassium channel
MJ Burton, J Cresser-Brown, M Thomas, N Portolano, J Basran, SL Freeman, H Kwon, AR Bottrill, MJ Llansola-Portoles, AA Pascal, R Jukes-Jones, T Chernova, R Schmid, NW Davies, NM Storey, P Dorlet, PCE Moody, JS Mitcheson, EL Raven
– Journal of Biological Chemistry
(2020)
jbc.RA120.014150
(DOI: 10.1074/jbc.ra120.014150)
Predicting pK(a) 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,
2989
(DOI: 10.1021/acs.jcim.0c00105)
Systematic analysis of protein targets associated with adverse events of drugs from clinical trials and post-marketing reports
I Smit, A Afzal, C Allen, F Svensson, T Hanser, A Bender
(2020)
(DOI: 10.1101/2020.06.12.135939)
QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
I Cortés-Ciriano, C Škuta, A Bender, D Svozil
– Journal of Cheminformatics
(2020)
12,
41
(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
– Journal of the American Chemical Society
(2020)
142,
10358
(DOI: 10.1021/jacs.9b13391)
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
– Journal of Cheminformatics
(2020)
12,
39
(DOI: 10.1186/s13321-020-00443-6)
Using Predicted Bioactivity Profiles to Improve Predictive Modeling
U Norinder, O Spjuth, F Svensson
– Journal of chemical information and modeling
(2020)
60,
2830
(DOI: 10.1021/acs.jcim.0c00250)
Computational Chemistry on a Budget: Supporting Drug Discovery with Limited Resources.
H Willems, S De Cesco, F Svensson
– Journal of Medicinal Chemistry
(2020)
acs.jmedchem.9b02126
(DOI: 10.1021/acs.jmedchem.9b02126)
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,
103740
(DOI: 10.1016/j.compbiomed.2020.103740)
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
– Chem Res Toxicol
(2020)
33,
1312
(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,
640
(DOI: 10.1021/acs.chemrestox.9b00447)
Understanding Conditional Associations between ToxCast in Vitro Readouts and the Hepatotoxicity of Compounds Using Rule-Based Methods.
SY Mahmoud, F Svensson, A Zoufir, D Módos, AM Afzal, A Bender
– Chemical Research in Toxicology
(2020)
33,
137
(DOI: 10.1021/acs.chemrestox.8b00382)
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
– J Cereb Blood Flow Metab
(2020)
271678X20916003
(DOI: 10.1177/0271678X20916003)
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,
7705
(DOI: 10.1021/acsomega.0c00684)
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,
S092
Prediction of the allergic mechanism of haptens via a reaction-substructure-compound-target-pathway network system
P Di, Z Wu, H Yang, W Li, Y Tang, G Liu
– Toxicology letters
(2019)
317,
68
(DOI: 10.1016/j.toxlet.2019.09.019)
Photoperiod Manipulation Affects Transcriptional Profile of Genes Related to Lipid Metabolism and Apoptosis in Zebrafish (Danio rerio) Larvae: Potential Roles of Gut Microbiota.
D Basili, E Lutfi, S Falcinelli, S Balbuena-Pecino, I Navarro, C Bertolucci, E Capilla, O Carnevali
– Microbial ecology
(2020)
79,
933
(DOI: 10.1007/s00248-019-01468-7)
A de novo transcriptome assembly approach elucidates the dynamics of ovarian maturation in the swordfish (Xiphias gladius)
G Gioacchini, L Marisaldi, D Basili, M Candelma, P Pignalosa, R Aiese Cigliano, W Sanseverino, G Hardiman, O Carnevali
– Sci Rep
(2019)
9,
7375
(DOI: 10.1038/s41598-019-43872-6)

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