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Yusuf Hamied Department of Chemistry

 
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
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
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
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
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
"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
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
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
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
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
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
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
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
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
– JOURNAL OF CHEMICAL INFORMATION AND MODELING
(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
– Curr Opin Chem Biol
(2005)
9,
304
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