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Results 1 - 10 of 56  for Great Falls College MSU

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Target prediction utilising negative bioactivity data covering large chemical space
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Target prediction utilising negative bioactivity data covering large chemical space

Mervin, Lewis H ; Afzal, Avid M ; Drakakis, Georgios ; Lewis, Richard ; Engkvist, Ola ; Bender, Andreas

Journal of cheminformatics, 2015-10-24, Vol.7 (1), p.1-16 [Peer Reviewed Journal]

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KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images
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KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images

Cortés-Ciriano, Isidro ; Bender, Andreas

Journal of cheminformatics, 2019-06-19, Vol.11 (1), p.1-16 [Peer Reviewed Journal]

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3
A multi-label approach to target prediction taking ligand promiscuity into account
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A multi-label approach to target prediction taking ligand promiscuity into account

Afzal, Avid M ; Mussa, Hamse Y ; Turner, Richard E ; Bender, Andreas ; Glen, Robert C

Journal of cheminformatics, 2015-05-30, Vol.7 (1), p.1-14 [Peer Reviewed Journal]

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4
Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge
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Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge

Fuchs, Julian E ; Bender, Andreas ; Glen, Robert C

Molecular informatics, 2015-09, Vol.34 (9), p.626-633 [Peer Reviewed Journal]

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5
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
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Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

Kirchmair, Johannes ; Williamson, Mark J ; Tyzack, Jonathan D ; Tan, Lu ; Bond, Peter J ; Bender, Andreas ; Glen, Robert C

Journal of chemical information and modeling, 2012-03-26, Vol.52 (3), p.617-648 [Peer Reviewed Journal]

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6
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity
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Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity

Allen, Chad H. G ; Mervin, Lewis H ; Mahmoud, Samar Y ; Bender, Andreas

Journal of cheminformatics, 2019-05-31, Vol.11 (1), p.1-19 [Peer Reviewed Journal]

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7
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural Networks
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Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural Networks

Cortés-Ciriano, Isidro ; Bender, Andreas

Journal of chemical information and modeling, 2019-03-25, Vol.59 (3), p.1269-1281 [Peer Reviewed Journal]

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8
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling
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Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling

Cortes-Ciriano, Isidro ; Murrell, Daniel S ; van Westen, Gerard JP ; Bender, Andreas ; Malliavin, Thérèse E

Journal of cheminformatics, 2015-01-16, Vol.7 (1), p.1-18 [Peer Reviewed Journal]

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9
Proteochemometric modeling in a Bayesian framework
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Proteochemometric modeling in a Bayesian framework

Cortes-Ciriano, Isidro ; van Westen, Gerard JP ; Lenselink, Eelke Bart ; Murrell, Daniel S ; Bender, Andreas ; Malliavin, Thérèse

Journal of cheminformatics, 2014-12, Vol.6 (1), p.1-16 [Peer Reviewed Journal]

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10
Substructure Mining of GPCR Ligands Reveals Activity-Class Specific Functional Groups in an Unbiased Manner
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Substructure Mining of GPCR Ligands Reveals Activity-Class Specific Functional Groups in an Unbiased Manner

van der Horst, Eelke ; Okuno, Yasushi ; Bender, Andreas ; IJzerman, Adriaan P

Journal of Chemical Information and Modeling, 2009-02-23, Vol.49 (2), p.348-360 [Peer Reviewed Journal]

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Results 1 - 10 of 56  for Great Falls College MSU

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