Data-Driven Drug Discovery and Molecular Informatics

Professor Andreas Bender

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

Chemogenomics Approaches for Receptor Deorphanization and Extensions of the Chemogenomics Concept to Phenotypic Space
E van der Horst, JE Peironcely, GJP van Westen, OO van den Hoven, WRJD Galloway, DR Spring, JK Wegner, HWT van Vlijmen, AP Ijzerman, JP Overington, A Bender
Current topics in medicinal chemistry
(2011)
11
(doi: 10.2174/156802611796391230)
Ask the experts: focus on computational chemistry.
J Bajorath, ML Barreca, A Bender, R Bryce, M Hutter, C Laggner, C Laughton, Y Martin, J Mitchell, A Padova, S Renner, PM Selzer, W Sherman, W Sippl, C Taft, T Tuccinardi, G Vistoli, P Willett
Future Medicinal Chemistry
(2011)
3
(doi: 10.4155/fmc.11.57)
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, S Brandmaier, A Abdelaziz, VV Prokopenko, VY Tanchuk, R Todeschini, A Varnek, G Marcou, P Ertl, V Potemkin, M Grishina, J Gasteiger, C Schwab, II Baskin, VA Palyulin, EV Radchenko, WJ Welsh, V Kholodovych, D Chekmarev, A Cherkasov, J Aires-de-Sousa, Q-Y Zhang, A Bender, F Nigsch, L Patiny, A Williams, V Tkachenko, IV Tetko
J Comput Aided Mol Des
(2011)
25
(doi: 10.1007/s10822-011-9440-2)
P-glycoprotein substrate models using support vector machines based on a comprehensive data set.
Z Wang, Y Chen, H Liang, A Bender, RC Glen, A Yan
J Chem Inf Model
(2011)
51
(doi: 10.1021/ci2001583)
From in silico target prediction to multi-target drug design: Current databases, methods and applications
A Koutsoukas, B Simms, J Kirchmair, PJ Bond, AV Whitmore, S Zimmer, MP Young, JL Jenkins, M Glick, RC Glen, A Bender
J Proteomics
(2011)
74
(doi: 10.1016/j.jprot.2011.05.011)
Increased Diversity of Libraries from Libraries: Chemoinformatic Analysis of Bis-Diazacyclic Libraries
F López-Vallejo, A Nefzi, A Bender, JR Owen, IT Nabney, RA Houghten, JL Medina-Franco
Chemical Biology and Drug Design
(2011)
77
(doi: 10.1111/j.1747-0285.2011.01100.x)
Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information
I Sushko, A Pandey, S Novotarskyi, R Körner, M Rupp, W Teetz, S Brandmaier, A Abdelaziz, V Prokopenko, V Tanchuk, R Todeschini, A Varnek, G Marcou, P Ertl, V Potemkin, M Grishina, J Gasteiger, I Baskin, V Palyulin, E Radchenko, W Welsh, V Kholodovych, D Chekmarev, A Cherkasov, J Aires-de-Sousa, Q-Y Zhang, A Bender, F Nigsch, L Patiny, A Williams, V Tkachenko, I Tetko
Journal of Cheminformatics
(2011)
3
(doi: 10.1186/1758-2946-3-S1-P20)
Diversity-oriented synthesis of macrocyclic peptidomimetics
A Isidro-Llobet, T Murillo, P Bello, A Cilibrizzi, JT Hodgkinson, WRJD Galloway, A Bender, M Welch, DR Spring
Proceedings of the National Academy of Sciences
(2011)
108
(doi: 10.1073/pnas.1015267108)
Increased Diversity of Libraries from Libraries: Chemoinformatic Analysis of Bis-Diazacyclic Libraries
F López-Vallejo, A Nefzi, A Bender, JR Owen, IT Nabney, RA Houghten, JL Medina-Franco
Chem Biol Drug Des
(2011)
77
(doi: 10.1111/j.1747-0285.2011.01100.x)
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, S Brandmaier, A Abdelaziz, VV Prokopenko, VY Tanchuk, R Todeschini, A Varnek, G Marcou, P Ertl, V Potemkin, M Grishina, J Gasteiger, C Schwab, II Baskin, VA Palyulin, EV Radchenko, WJ Welsh, V Kholodovych, D Chekmarev, A Cherkasov, J Aires-de-Sousa, Q-Y Zhang, A Bender, F Nigsch, L Patiny, A Williams, V Tkachenko, IV Tetko
Journal of Computer-Aided Molecular Design
(2011)

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01223 762983

Email address

ab454@cam.ac.uk
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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T: 01223 762983

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