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
– Ernst Schering Res Found Workshop
(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 LNBI,
175
(DOI: 10.1007/11560500_16)
Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naïve 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/ci0500177)
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
– J Chem Inf Model
(2005)
45,
581
(DOI: 10.1021/ci0500132)
Encoding and decoding graphical chemical structures as two-dimensional (PDF417) barcodes.
M Karthikeyan, A Bender
– Journal of Chemical Information and Modeling
(2005)
45,
572
(DOI: 10.1021/ci049758i)
Molecular Surface Point Environments for Virtual Screening and the Elucidation of Binding Patterns (MOLPRINT)
A Bender, HY Mussa, GS Gill, RC Glen
– 2004 IEEE INTERNATIONAL CONFERENCE ON SYSTEMS, MAN & CYBERNETICS, VOLS 1-7
(2004)
5,
4553
(DOI: 10.1109/icsmc.2004.1401249)
Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT 3D)
A Bender, HY Mussa, GS Gill, RC Glen
– J Med Chem
(2004)
47,
6569
(DOI: 10.1021/jm049611i)
Molecular similarity: A key technique in molecular informatics
A Bender, RC Glen
– Org Biomol Chem
(2004)
2,
3204
(DOI: 10.1039/b409813g)
Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance.
A Bender, HY Mussa, RC Glen, S Reiling
– J Chem Inf Comput Sci
(2004)
44,
1708
(DOI: 10.1021/ci0498719)
Similarity searching using atom environments, information gain based feature selection and the naive Bayesian classifier.
A Bender, S Reiling, HY Mussa, RC Glen
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2004)
227,
U907
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
A Bender, HY Mussa, RC Glen, S Reiling
– Journal of Chemical Information and Modeling
(2003)
44,
170
(DOI: 10.1021/ci034207y)
Cutting edge approaches to drug design
A Bender
– Drug Discovery Today Biosilico
(2003)
1,
53
Properties and prediction of mitochondrial transit peptides from Plasmodium falciparum
A Bender, GG van Dooren, SA Ralph, GI McFadden, G Schneider
– Mol Biochem Parasitol
(2003)
132,
59