Professor Andreas Bender | Data-Driven Drug Discovery and Molecular Informatics

Currently also: Chief Informatics and Technology Officer (CITO) at Pangea Botanica, London/UK and Berlin/Germany

Previous positions:

Director Digital Chemistry at NUVISAN Berlin

Associate Director Computational ADME and Safety (Clinical Pharmacology & Safety Sciences/Data Science and Artificial Intelligence - CPSS/DSAI) at AstraZeneca Cambridge

Co-founder of Healx Ltd.

Co-founder of PharmEnable Ltd.

Personal Website

Committed to developing new life science data analysis methods (AI/ML/data science) and their application, primarily related to chemical biology, drug discovery and in silico toxicology
Expertise comprises data ranging from chemical structure and gene expression data to phenotypic readouts and preclinical information, applied to both efficacy- and safety/tox-related questions
Collaborating with academic research groups, as well as pharmaceutical, chemical, and consumer goods companies (Eli Lilly, AstraZeneca, GSK, BASF, Johnson&Johnson/Janssen, Unilever, ...)
Co-founder/founding CTO and current SAB member of Healx Ltd. (data-driven drug repurposing for rare diseases, and beyond); co-founder of PharmEnable Ltd.; SAB member of Lhasa Ltd. (toxicology and metabolism prediction) and Cresset Ltd.
Coordinator of the Computational & In Silico Toxicology Specialty Section of the British Toxicology Society (BTS)
Steering Committee Member of the Cambridge Alliance on Medicines Safety (CAMS)
Currently leading a group of ca. 15 PhD students, postdocs, project students and visitors at the Centre for Molecular Informatics at the University of Cambridge, https://www-cmi.ch.cam.ac.uk/centre-molecular-informatics

Publications

Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs.

HR Noori, LH Mervin, V Bokharaie, Ö Durmus, L Egenrieder, S Fritze, B Gruhlke, G Reinhardt, H-H Schabel, S Staudenmaier, NK Logothetis, A Bender, R Spanagel

Nature communications

(2018)

9

4699

(doi: 10.1038/s41467-018-07239-1)

Information-Derived Mechanistic Hypotheses for Structural Cardiotoxicity

F Svensson, A Zoufir, S Mahmoud, AM Afzal, I Smit, KA Giblin, PJ Clements, JT Mettetal, A Pointon, JS Harvey, N Greene, RV Williams, A Bender

Chem Res Toxicol

(2018)

31

1119

(doi: 10.1021/acs.chemrestox.8b00159)

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

I Cortés-Ciriano, A Bender

Journal of Chemical Information and Modeling

(2018)

59

1269

(doi: 10.1021/acs.jcim.8b00542)

Discovery of a small-molecule inhibitor of specific serine residue BAD phosphorylation.

V Pandey, B Wang, CD Mohan, AR Raquib, S Rangappa, V Srinivasa, JE Fuchs, KS Girish, T Zhu, A Bender, L Ma, Z Yin, Basappa, KS Rangappa, PE Lobie

Proc Natl Acad Sci U S A

(2018)

115

E10505

(doi: 10.1073/pnas.1804897115)

Using Machine Learning to Predict Synergistic Antimalarial Compound Combinations With Novel Structures

DJ Mason, RT Eastman, RPI Lewis, IP Stott, R Guha, A Bender

Frontiers in Pharmacology

(2018)

9

1096

(doi: 10.3389/fphar.2018.01096)

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

I Cortés-Ciriano, NC Firth, A Bender, O Watson

J Chem Inf Model

(2018)

58

2000

(doi: 10.1021/acs.jcim.8b00376)

Prospectively Validated Proteochemometric Models for the Prediction of Small-Molecule Binding to Bromodomain Proteins.

KA Giblin, SJ Hughes, H Boyd, P Hansson, A Bender

J Chem Inf Model

(2018)

58

1870

(doi: 10.1021/acs.jcim.8b00400)

Synthesis of Structurally Diverse N-Substituted Quaternary-Carbon-Containing Small Molecules from α,α-Disubstituted Propargyl Amino Esters.

N Mateu, SL Kidd, L Kalash, HF Sore, A Madin, A Bender, DR Spring

Chemistry

(2018)

24

13681

(doi: 10.1002/chem.201803143)

Understanding and predicting disease relationships through similarity fusion.

E Oerton, I Roberts, PSH Lewis, T Guilliams, A Bender

Bioinformatics (Oxford, England)

(2018)

35

1213

(doi: 10.1093/bioinformatics/bty754)

Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space

L Kalash, J Cresser-Brown, J Habchi, C Morgan, DJ Miller, RC Glen, RK Allemann, A Bender

European Journal of Medicinal Chemistry

(2018)

157

1264

(doi: 10.1016/j.ejmech.2018.08.049)