Department of Chemistry

Andreas Bender Publications (2005)


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.
Bender A, Mussa HY, Glen RC
J Biomol Screen, 2005-10, 7, 658-666. DOI: 10.1177/1087057105281048


Discussion of measures of enrichment in virtual screening: Comparing the information content of descriptors with increasing levels of sophistication
Bender A, Glen RC
J CHEM INF MODEL, 2005-09, 5, 1369-1375. DOI: 10.1021/ci05000177


A discussion of measures of enrichment in virtual screening: comparing the information content of descriptors with increasing levels of sophistication.
Bender A, Glen RC
J Chem Inf Model, 2005-09, 5, 1369-1375. DOI: 10.1021/ci0500177


Assessment of structural diversity in combinatorial synthesis.
Fergus S, Bender A, Spring DR
Curr Opin Chem Biol, 2005-06, 3, 304-309. DOI: 10.1016/j.cbpa.2005.03.004


Encoding and decoding graphical chemical structures as two-dimensional (PDF417) barcodes
Karthikeyan M, Bender A
J CHEM INF MODEL, 2005-05, 3, 572-580. DOI: 10.1021/ci049758i


General melting point prediction based on a diverse compound data set and artificial neural networks
Karthikeyan M, Glen RC, Bender A
J CHEM INF MODEL, 2005-05, 3, 581-590. DOI: 10.1021/ci0500132


Molecular similarity searching using COSMO screening charges (COSMO/3PP)
Bender A, Klamt A, Wichmann K, Thormann M, Glen RC
COMPUTATIONAL LIFE SCIENCES, PROCEEDINGS, 2005, 175-185.