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
– Journal of medicinal chemistry
(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
– Journal of chemical information and modeling
(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
– Journal of Chemical Information and Modeling
(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
“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)
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
(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
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
– J Chem Inf Model
(2006)
46,
1078
(DOI: 10.1021/ci0500233)
Circular fingerprints: flexible molecular descriptors with applications from physical chemistry to ADME.
RC Glem, A Bender, CH Arnby, L Carlsson, S Boyer, J Smith
– IDrugs
(2006)
9,
199
Harvesting chemical information from the Internet using a distributed approach: ChemXtreme.
M Karthikeyan, S Krishnan, AK Pandey, A Bender
– J Chem Inf Model
(2006)
46,
452
(DOI: 10.1021/ci050329+)
Characterizing bitterness: Identification of key structural features and development of a classification model
S Rodgers, RC Glen, A Bender
– Journal of chemical information and modeling
(2006)
46,
569
(DOI: 10.1021/ci0504418)
Diversity oriented synthesis: a challenge for synthetic chemists.
A Bender, S Fergus, WRJD Galloway, FG Glansdorp, DM Marsden, RL Nicholson, RJ Spandl, GL Thomas, EE Wyatt, RC Glen, DR Spring
– Chemical Genomics: Small Molecule Probes to Study Cellular Function
(2006)
58,
47
(DOI: 10.1007/978-3-540-37635-4_4)
Molecular similarity searching using COSMO screening charges (COSMO/3PP)
A Bender, A Klamt, K Wichmann, M Thormann, RC Glen
– Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
(2005)
3695,
175
(DOI: 10.1007/11560500_16)
Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naive Bayesian classifier: Limitations of the descriptor and the importance of balanced chemistry in training and test sets
A Bender, HY Mussa, RC Glen
– Journal of biomolecular screening
(2005)
10,
658
(DOI: 10.1177/1087057105281048)
Discussion of measures of enrichment in virtual screening: Comparing the information content of descriptors with increasing levels of sophistication
A Bender, RC Glen
– J CHEM INF MODEL
(2005)
45,
1369
(DOI: 10.1021/ci05000177)
A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication
A Bender, RC Glen
– Journal of Chemical Information and Modeling
(2005)
45,
1369
(DOI: 10.1021/ci0500177)
Assessment of structural diversity in combinatorial synthesis
S Fergus, A Bender, DR Spring
– Curr Opin Chem Biol
(2005)
9,
304
(DOI: 10.1016/j.cbpa.2005.03.004)
General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks
M Karthikeyan, RC Glen, A Bender
– Journal of chemical information and modeling
(2005)
45,
581
(DOI: 10.1021/ci0500132)
Encoding and decoding graphical chemical structures as two-dimensional (PDF417) barcodes.
M Karthikeyan, A Bender
– J Chem Inf Model
(2005)
45,
572
(DOI: 10.1021/ci049758i)