Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 521 - 540 of 560 publications
Author(s)
Publication title
Journal Name
Publication year
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)
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
(doi: 10.1016/j.jmgm.2007.02.005)
Synthesis of CaO-P2O5-SiO2 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
(doi: 10.4028/0-87849-422-7.979)
Double-pore structure and enzyme activity of SiO2 monolithic carrier
H-B Yang, Q Chen, L Song, J-Y Lu, H-P Li
Chinese Journal of Inorganic Chemistry
(2007)
23
Evolved cellular automata for protein secondary structure prediction imitate the determinants for folding observed in nature.
P Chopra, A Bender
In silico biology
(2007)
7
(doi: 10.3233/isb-00277)
In silico target fishing: Predicting biological targets from chemical structure
JL Jenkins, A Bender, JW Davies
Drug Discovery Today: Technologies
(2006)
3
(doi: 10.1016/j.ddtec.2006.12.008)
Chapter 9 Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR
A Bender, JL Jenkins, Q Li, SE Adams, EO Cannon, RC Glen
Annual Reports in Computational Chemistry
(2006)
2
(doi: 10.1016/s1574-1400(06)02009-3)
Bridging Chemical and Biological Space: “Target Fishing” Using 2D and 3D Molecular Descriptors
JH Nettles, JL Jenkins, A Bender, Z Deng, JW Davies, M Glick
J Med Chem
(2006)
49
(doi: 10.1021/jm060902w)
Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization
F Nigsch, A Bender, B van Buuren, J Tissen, E Nigsch, JBO Mitchell
Journal of Chemical Information and Modeling
(2006)
46
(doi: 10.1021/ci060149f)
Chemoinformatics-based classification of prohibited substances employed for doping in sport
EO Cannon, A Bender, DS Palmer, JBO Mitchell
J Chem Inf Model
(2006)
46
(doi: 10.1021/ci0601160)
Bridging chemical and biological space: "Target Fishing" using 2D and 3D molecular descriptors
JH Nettles, JL Jenkins, A Bender, Z Deng, JW Davies, M Glick
ABSTR PAP AM CHEM S
(2006)
232
“Bayes Affinity Fingerprints” Improve Retrieval Rates in Virtual Screening and Define Orthogonal Bioactivity Space:  When Are Multitarget Drugs a Feasible Concept?
A Bender, JL Jenkins, M Glick, Z Deng, JH Nettles, JW Davies
Journal of chemical information and modeling
(2006)
46
(doi: 10.1021/ci600197y)
Synthesis and enzyme activity of SiO2 monolithic carrier with double-pore structure by addition of starch/PEG
HB Yang, Q Chen, L Song, RF Ye, FZ Hou, JY Lu
Wuji Cailiao Xuebao Journal of Inorganic Materials
(2006)
21
Skeletal diversity construction via a branching synthetic strategy
EE Wyatt, S Fergus, W Galloway, A Bender, DJ Fox, AT Plowright, AS Jessiman, M Welch, DR Spring
Chemical communications (Cambridge, England)
(2006)
(doi: 10.1039/b607710b)
Circular fingerprints: Flexible molecular descriptors with applications from physical chemistry to ADME (vol 9, pg 199, 2006)
RC Glen, A Bender, CH Arnby, L Carlsson, S Boyer, J Smith
IDRUGS
(2006)
9
Virtual screening: The king (quite often) has no clothes
RC Glen, A Bender
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2006)
231
Analysis of activity space by fragment fingerprints, 2D descriptors, and multitarget dependent transformation of 2D descriptors.
A Givehchi, A Bender, RC Glen
Journal of chemical information and modeling
(2006)
46
(doi: 10.1021/ci0500233)
Yusuf Hamied Department of Chemistry
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