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Department of Chemistry

 
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
"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
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
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2006)
232,
293
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
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,
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
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 : the investigational drugs journal
(2006)
9,
199
Characterizing bitterness: Identification of key structural features and development of a classification model
S Rodgers, RC Glen, A Bender
– J Chem Inf Model
(2006)
46,
569
Skeletal diversity construction via a branching synthetic strategy
EE Wyatt, S Fergus, WRJD Galloway, A Bender, DJ Fox, AT Plowright, AS Jessiman, M Welch, DR Spring
– Chemical communications (Cambridge, England)
(2006)
3296
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,
141
In silico target fishing: Predicting biological targets from chemical structure
JL Jenkins, A Bender, JW Davies
– Drug Discovery Today: Technologies
(2006)
3,
413
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 Research Foundation workshop
(2006)
58,
47
Erratum: Circular fingerprints: Flexible molecular descriptors with application from physical chemistry to ADME (The Investigational Drugs Journal (2006) vol. 9 (3) (199-204))
RC Glen, A Bender, CH Amby, L Carlsson, S Boyer, J Smith
– IDrugs
(2006)
9,
311
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
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
A 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
Assessment of structural diversity in combinatorial synthesis.
S Fergus, A Bender, DR Spring
– Current opinion in chemical biology
(2005)
9,
304
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
Encoding and Decoding Graphical Chemical Structures as Two-Dimensional (PDF417) Barcodes
M Karthikeyan, A Bender
– J Chem Inf Model
(2005)
45,
572