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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 521 - 540 of 561 publications
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,
87
(link to publication)
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
– Journal of computer-aided molecular design
(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-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,
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)
In silico target fishing: Predicting biological targets from chemical structure
JL Jenkins, A Bender, JW Davies
– Drug Discovery Today Technologies
(2006)
3,
413
(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
– Annu Rep Comput Chem
(2006)
2,
141
(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,
6802
(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
– J Chem Inf Model
(2006)
46,
2412
(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,
2369
(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,
293
(link to publication)
"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
– J Chem Inf Model
(2006)
46,
2445
(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,
1154
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
– Chem Commun (Camb)
(2006)
3296
(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,
311
(link to publication)
Virtual screening: The king (quite often) has no clothes
RC Glen, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2006)
231,
(link to publication)
Analysis of activity space by fragment fingerprints, 2D descriptors, and multitarget dependent transformation of 2D descriptors
A Givehchi, A Bender, RC Glen
– J Chem Inf Model
(2006)
46,
1078
(doi: 10.1021/ci0500233)

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