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)
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
– Journal of chemical information and modeling
(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
– Ernst Schering Foundation Symposium Proceedings
(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
(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
– JOURNAL OF CHEMICAL INFORMATION AND MODELING
(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
– Current opinion in chemical biology
(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
– 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
– Conference Proceedings IEEE International Conference on Systems Man and Cybernetics
(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
– Journal of Medicinal Chemistry
(2004)
47,
6569
(DOI: 10.1021/jm049611i)
Molecular similarity: a key technique in molecular informatics.
A Bender, RC Glen
– Organic & biomolecular chemistry
(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
– Journal of Chemical Information and Computer Sciences
(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