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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 501 - 520 of 559 publications
Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics
F Nigsch, A Bender, JL Jenkins, JBO Mitchell
– Journal of chemical information and modeling
(2008)
48,
2313
(doi: 10.1021/ci800079x)
COMP 86-"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
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2008)
236,
(link to publication)
Diversity-oriented synthesis.
RJ Spandl, M Díaz-Gavilán, KMG O'Connell, GL Thomas, DR Spring
– Chemical Record
(2008)
8,
129
(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 & development
(2008)
11,
327
(link to publication)
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
– J Chem Inf Model
(2008)
48,
691
(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
– J Med Chem
(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 and 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
– Nature chemical biology
(2007)
4,
59
(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,
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)
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 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,
(link to publication)
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,
(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
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(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)
Evolved cellular automata for protein secondary structure prediction imitate the determinants for folding observed in nature
P Chopra, A Bender
– In Silico Biol
(2007)
7,
87
(link to publication)
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)

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