Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 501 - 520 of 556 publications
Author(s)
Publication title
Journal Name
Publication year
Diversity-oriented synthesis
RJ Spandl, M Díaz-Gavilán, KMG O'Connell, GL Thomas, DR Spring
Chemical record (New York, N.Y.)
(2008)
8
(doi: 10.1002/tcr.20144)
Which aspects of HTS are empirically correlated with downstream success?
A Bender, D Bojanic, JW Davies, TJ Crisman, D Mikhailov, J Scheiber, JL Jenkins, Z Deng, WAG Hill, M Popov, E Jacoby, M Glick
Current Opinion in Drug Discovery and Development
(2008)
11
Distributed chemical computing using ChemStar: an open source java remote method invocation architecture applied to large scale molecular data from PubChem.
M Karthikeyan, S Krishnan, AK Pandey, A Bender, A Tropsha
Journal of Chemical Information and Modeling
(2008)
48
(doi: 10.1021/ci700334f)
"Virtual fragment linking": An approach to identify potent binders from low affinity fragment hits
TJ Crisman, A Bender, M Milik, JL Jenkins, J Scheiber, SCK Sukuru, J Fejzo, U Hommel, JW Davies, M Glick
Journal of Medicinal Chemistry
(2008)
51
(doi: 10.1021/jm701314u)
Anti-MRSA agent discovery using diversity-oriented synthesis
GL Thomas, RJ Spandl, FG Glansdorp, M Welch, A Bender, J Cockfield, JA Lindsay, C Bryant, DFJ Brown, O Loiseleur, H Rudyk, M Ladlow, DR Spring
Angew Chem Int Ed Engl
(2008)
47
(doi: 10.1002/anie.200705415)
Diversity-oriented synthesis; a spectrum of approaches and results.
RJ Spandl, A Bender, DR Spring
Org Biomol Chem
(2008)
6
(doi: 10.1039/b719372f)
A Scenario Implementation in R for SubtypeDiscovery Examplified on Chemoinformatics Data
F Colas, I Meulenbelt, JJ Houwing-Duistermaat, M Kloppenburg, I Watt, SM van Rooden, M Visser, J Marinus, EO Cannon, A Bender, JJ van Hilten, PE Slagboom, JN Kok
Communications in Computer and Information Science
(2008)
17 CCIS
(doi: 10.1007/978-3-540-88479-8_48)
Integrating high-content screening and ligand-target prediction to identify mechanism of action
DW Young, A Bender, J Hoyt, E McWhinnie, G-W Chirn, CY Tao, JA Tallarico, M Labow, JL Jenkins, TJ Mitchison, Y Feng
Nature chemical biology
(2007)
4
(doi: 10.1038/nchembio.2007.53)
Chemogenomic data analysis: prediction of small-molecule targets and the advent of biological fingerprint.
A Bender, DW Young, JL Jenkins, M Serrano, D Mikhailov, PA Clemons, JW Davies
Combinatorial Chemistry & High Throughput Screening
(2007)
10
(doi: 10.2174/138620707782507313)
A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification
Q Li, A Bender, J Pei, L Lai
Journal of chemical information and modeling
(2007)
47
(doi: 10.1021/ci700107y)
COMP 495-Tautomers, conformers, and computation of chemical similarity
JH Nettles, JL Jenkins, Z Deng, A Bender, J Scheiber, JW Davies, M Glick
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
"Phylochemical Tree" for drug targets: Putting biological activities into context via ligand-based similarity measures
A Bender, JL Jenkins, JW Davies
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
COMP 158-Automated combinatorial alignment for 3-D similarity searching
JH Nettles, JL Jenkins, Z Deng, A Bender, JW Davies, M Glick
ABSTR PAP AM CHEM S
(2007)
234
Side effect profile prediction: Computational tackling of big pharma's worst nightmare at an early stage
J Scheiber, JL Jenkins, A Bender, S Whitebread, J Hamon, L Urban, K Azzaoui, JH Nettles, M Glick, JW Davies
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
Prediction of small molecule targets based on protein domains: Extrapolation into unknown target space
JL Jenkins, A Bender, D Mikhailov
ABSTR PAP AM CHEM S
(2007)
234
Understanding False Positives in Reporter Gene Assays:  in Silico Chemogenomics Approaches To Prioritize Cell-Based HTS Data
TJ Crisman, CN Parker, JL Jenkins, J Scheiber, M Thoma, ZB Kang, R Kim, A Bender, JH Nettles, JW Davies, M Glick
J Chem Inf Model
(2007)
47
(doi: 10.1021/ci6005504)
Modeling Promiscuity Based on in vitro Safety Pharmacology Profiling Data
K Azzaoui, J Hamon, B Faller, S Whitebread, E Jacoby, A Bender, JL Jenkins, L Urban
ChemMedChem
(2007)
2
(doi: 10.1002/cmdc.200700036)
Analysis of pharmacology data and the prediction of adverse drug reactions and off-target effects from chemical structure.
A Bender, J Scheiber, M Glick, JW Davies, K Azzaoui, J Hamon, L Urban, S Whitebread, JL Jenkins
ChemMedChem
(2007)
2
(doi: 10.1002/cmdc.200700026)
"Plate cherry picking": A novel semi-sequential screening paradigm for cheaper, faster, information-rich compound selection
TJ Crisman, JL Jenkins, CN Parker, WAG Hill, A Bender, Z Deng, JH Nettles, JW Davies, M Glick
SLAS Discovery
(2007)
12
(doi: 10.1177/1087057107299427)
Support vector inductive logic programming outperforms the Naive Bayes Classifier and inductive logic programming for the classification of bioactive chemical compounds
EO Cannon, A Amini, A Bender, MJE Sternberg, SH Muggleton, RC Glen, JBO Mitchell
Journal of Computer Aided Molecular Design
(2007)
21
(doi: 10.1007/s10822-007-9113-3)
Yusuf Hamied Department of Chemistry
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