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

Analyzing multitarget activity landscapes using protein-ligand interaction fingerprints: interaction cliffs.
O Méndez-Lucio, AJ Kooistra, C de Graaf, A Bender, JL Medina-Franco
Journal of Chemical Information and Modeling
(2015)
55
(doi: 10.1021/ci500721x)
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling
I Cortes-Ciriano, DS Murrell, GJ van Westen, A Bender, TE Malliavin
J Cheminform
(2015)
7
(doi: 10.1186/s13321-014-0049-z)
Using transcriptomics to guide lead optimization in drug discovery projects: Lessons learned from the QSTAR project.
B Verbist, G Klambauer, L Vervoort, W Talloen, QSTAR Consortium, Z Shkedy, O Thas, A Bender, HWH Göhlmann, S Hochreiter
Drug Discovery Today
(2015)
20
(doi: 10.1016/j.drudis.2014.12.014)
Identification of the first surrogate agonists for the G protein-coupled receptor GPR132
MA Shehata, HB Christensen, V Isberg, DS Pedersen, A Bender, H Bräuner-Osborne, DE Gloriam
Rsc Advances
(2015)
5
(doi: 10.1039/c5ra04804d)
Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
I Cortés-Ciriano, QU Ain, V Subramanian, EB Lenselink, O Méndez-Lucio, AP IJzerman, G Wohlfahrt, P Prusis, TE Malliavin, GJP van Westen, A Bender
Medchemcomm
(2015)
6
(doi: 10.1039/c4md00216d)
MOLPRINT 2D-based identification and synthesis of novel chromene based small molecules that target PLA2: validation through chemo- and bioinformatics approaches
HK Keerthy, HK Vivek, H Bharathkumar, S Rangappa, KC Bulusu, LH Mervin, JE Fuchs, BS Priya, B Basappa, N Swamy S, A Bender, KS Rangappa
RSC Advances
(2015)
5
(doi: 10.1039/c5ra13085a)
A one pot synthesis of novel bioactive tri- substitute-condensed-imidazopyridines that targets snake venom phospholipase A2
NC Anilkumar, MS Sundaram, CD Mohan, S Rangappa, KC Bulusu, JE Fuchs, KS Girish, A Bender, Basappa, KS Rangappa
PloS one
(2015)
10
(doi: 10.1371/journal.pone.0131896)
Synthesis, characterization and in vitro evaluation of novel enantiomerically-pure sulphonamide antimalarials.
S Anusha, A Sinha, CP Babu Rajeev, TTT Chu, J Mathai, H Ximei, JE Fuchs, N Shivananju, A Bender, PR Preiser, KS Rangappa, Basappa, R Chandramohanadas
Organic and Biomolecular Chemistry
(2015)
13
(doi: 10.1039/c5ob01479d)
Which kinase to hit in NCI-60? From a selectivity problem to a multitarget solution
OM Lucio, AC Ravindranath, Q Ul Ain, K Birchall, C Mpamhanga, S Knapp, A Bender
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2015)
250
Computational methods for small molecule selection in stem cell differentiation
A Bender, YK Motamedi, M Peymani, MH Nasr-Esfahani
European Pharmaceutical Review
(2015)
20

Research Interest Groups

Telephone number

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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