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1
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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2
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening
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Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening

Kong, Yue ; Bender, Andreas ; Yan, Aixia

Journal of chemical information and modeling, 2018-01-22, Vol.58 (1), p.36-47 [Peer Reviewed Journal]

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3
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening
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Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening

Cortés-Ciriano, Isidro ; Firth, Nicholas C ; Bender, Andreas ; Watson, Oliver

Journal of chemical information and modeling, 2018-09-24, Vol.58 (9), p.2000-2014 [Peer Reviewed Journal]

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4
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
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Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?

Ashenden, Stephanie K ; Kogej, Thierry ; Engkvist, Ola ; Bender, Andreas

Journal of chemical information and modeling, 2017-11-27, Vol.57 (11), p.2741-2753 [Peer Reviewed Journal]

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5
Conformal Regression for Quantitative Structure–Activity Relationship ModelingQuantifying Prediction Uncertainty
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Conformal Regression for Quantitative Structure–Activity Relationship ModelingQuantifying Prediction Uncertainty

Svensson, Fredrik ; Aniceto, Natalia ; Norinder, Ulf ; Cortes-Ciriano, Isidro ; Spjuth, Ola ; Carlsson, Lars ; Bender, Andreas

Journal of chemical information and modeling, 2018-05-29, Vol.58 (5), p.1132-1140 [Peer Reviewed Journal]

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6
Data-Driven Derivation of an “Informer Compound Set” for Improved Selection of Active Compounds in High-Throughput Screening
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Data-Driven Derivation of an “Informer Compound Set” for Improved Selection of Active Compounds in High-Throughput Screening

Paricharak, Shardul ; IJzerman, Adriaan P ; Jenkins, Jeremy L ; Bender, Andreas ; Nigsch, Florian

Journal of chemical information and modeling, 2016-09-26, Vol.56 (9), p.1622-1630 [Peer Reviewed Journal]

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7
Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis
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Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis

Fu, Xianjun ; Mervin, Lewis H ; Li, Xuebo ; Yu, Huayun ; Li, Jiaoyang ; Mohamad Zobir, Siti Zuraidah ; Zoufir, Azedine ; Zhou, Yang ; Song, Yongmei ; Wang, Zhenguo ; Bender, Andreas

Journal of chemical information and modeling, 2017-03-27, Vol.57 (3), p.468-483 [Peer Reviewed Journal]

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8
Simultaneous Prediction of four ATP‐binding Cassette Transporters’ Substrates Using Multi‐label QSAR
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Simultaneous Prediction of four ATP‐binding Cassette Transporters’ Substrates Using Multi‐label QSAR

Aniceto, Natália ; Freitas, Alex A ; Bender, Andreas ; Ghafourian, Taravat

Molecular informatics, 2016-10, Vol.35 (10), p.514-528 [Peer Reviewed Journal]

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9
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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10
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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