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Department of Chemistry

 
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
– Journal of Chemical Information and Modeling
(2005)
45,
572
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
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
Molecular similarity: a key technique in molecular informatics
A Bender, RC Glen
– Org Biomol Chem
(2004)
2,
3204
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D):‚ÄČ Evaluation of Performance
A Bender, HY Mussa, RC Glen, S Reiling
– Journal of Chemical Information and Computer Sciences
(2004)
44,
1708
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 naive Bayesian classifier
A Bender, HY Mussa, RC Glen, S Reiling
– J Chem Inf Comput Sci
(2004)
44,
170
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
Properties and prediction of mitochondrial transit peptides from Plasmodium falciparum.
A Bender, GG van Dooren, SA Ralph, GI McFadden, G Schneider
– Molecular and Biochemical Parasitology
(2003)
132,
59
Cutting edge approaches to drug design
A Bender
– Drug Discovery Today: BIOSILICO
(2003)
1,
53
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity
CHG Allen, LH Mervin, SY Mahmoud, A Bender
– Journal of Cheminformatics
KekuleScope: improved prediction of cancer cell line sensitivity using convolutional neural networks trained on compound images
IC Ciriano, A Bender
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout
I Cortes-Ciriano, A Bender
Target Fishing: A Single-Label or Multi-Label Problem?
AM Afzal, HY Mussa, RE Turner, A Bender, RC Glen
– arXiv