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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 521 - 540 of 574 publications
"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,
2481
(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,
2808
(doi: 10.1002/anie.200705415)
Diversity-oriented synthesis; a spectrum of approaches and results
RJ Spandl, A Bender, DR Spring
– Organic & Biomolecular Chemistry
(2008)
6,
1149
(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,
669
(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
– Nat Chem Biol
(2007)
4,
59
(doi: 10.1038/nchembio.2007.53)
Chemogenomic Data Analysis: Prediction of Small-Molecule Targets and the Advent of Biological Fingerprints
A Bender, DW Young, JL Jenkins, M Serrano, D Mikhailov, PA Clemons, JW Davies
– Combinatorial Chemistry & High Throughput Screening
(2007)
10,
719
(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,
1776
(doi: 10.1021/ci700107y)
Prediction of small molecule targets based on protein domains: Extrapolation into unknown target space
JL Jenkins, A Bender, D Mikhailov
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234,
(link to publication)
COMP 158-Automated combinatorial alignment for 3-D similarity searching
JH Nettles, JL Jenkins, Z Deng, A Bender, JW Davies, M Glick
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234,
(link to publication)
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
– ABSTR PAP AM CHEM S
(2007)
234,
(link to publication)
COMP 495-Tautomers, conformers, and computation of chemical similarity
JH Nettles, JL Jenkins, Z Deng, A Bender, J Scheiber, JW Davies, M Glick
– ABSTR PAP AM CHEM S
(2007)
234,
(link to publication)
"Phylochemical Tree" for drug targets: Putting biological activities into context via ligand-based similarity measures
A Bender, JL Jenkins, JW Davies
– ABSTR PAP AM CHEM S
(2007)
234,
(link to publication)
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
– Journal of chemical information and modeling
(2007)
47,
1319
(doi: 10.1021/ci6005504)
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,
861
(doi: 10.1002/cmdc.200700026)
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,
874
(doi: 10.1002/cmdc.200700036)
"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
– Journal of biomolecular screening
(2007)
12,
320
(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
– J Comput Aided Mol Des
(2007)
21,
269
(doi: 10.1007/s10822-007-9113-3)
Flexible 3D pharmacophores as descriptors of dynamic biological space.
JH Nettles, JL Jenkins, C Williams, AM Clark, A Bender, Z Deng, JW Davies, M Glick
– Journal of Molecular Graphics and Modelling
(2007)
26,
622
(doi: 10.1016/j.jmgm.2007.02.005)
Synthesis of CaO-P<sub>2</sub>O<sub>5</sub>-SiO<sub>2</sub> Monolithic with Double Pore Structure by Peg /Starch
HB Yang, Q Chen, L Song, HP Li, JY Lu, WZ Zhang
– Key Engineering Materials
(2007)
330-332 II,
979
(doi: 10.4028/0-87849-422-7.979)
Double-pore structure and enzyme activity of SiO2 monolithic carrier
HB Yang, Q Chen, L Song, JY Lu, HP Li
– Chinese Journal of Inorganic Chemistry
(2007)
23,
164
(link to publication)

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