Andreas Schüller

Current position

Postdoctoral research fellow

Contact information

Andreas Schueller
Depto. Genética Molecular y Microbiología
Facultad de Ciencias Biológicas
Pontificia Universidad Católica de Chile
Alameda 340, Santiago, Chile

Office: Building 210, Level 5, Room 530
Phone: +56 2 2354 1918
Email: aschueller@bio.puc.cl (aschueller null@null bio NULL.puc NULL.cl)
Website: http://melolab.org/mbl/aschueller

Research projects and interests

Modeling of protein-DNA interactions by adaptive optimization
Modeling of the bacterial transcription factor MarA
Prediction of MHC class II binding peptides
Computer-aided drug design of dengue virus protease inhibitors

Studies

Since 10/2011: Postdoctoral Research Fellow of the FONDECYT project “Modeling of Protein-DNA interactions by Adaptive Optimization” in the research group of Prof. Dr. Francisco Melo (http://protein NULL.bio NULL.puc NULL.cl/), Pontificia Universidad Católica de Chile
09/2008 to 09/2011: Postdoctoral Research Fellow for “Computational approaches to drug discovery” at National University of Singapore (NUS) (http://medchem NULL.science NULL.nus NULL.edu NULL.sg/) and in the Duke-NUS Medical Graduate School (http://www NULL.duke-nus NULL.edu NULL.sg/)
04/2005 to 04/2009: PhD thesis “Adaptive optimization of focussed compound libraries” in the research group of Prof. Dr. Gisbert Schneider (http://www NULL.modlab NULL.de/), Beilstein-Endowed Chair For Cheminformatics, at Johann Wolfgang Goethe University Frankfurt, Germany, final grade: Excellent (Summa cum laude)
June 2004: Graduation in biochemistry (Diploma) at Frankfurt University, Germany, final grade: Excellent with distinction
12/2003 to 6/2004: Diploma thesis (pdf 886 KB, German) “Modeling of protein-ligand interactions with a heuristic scoring function” in the research group of Prof. Dr. Gisbert Schneider (http://www NULL.modlab NULL.de/) at Frankfurt University, Germany
10/1999 to 6/2004: Studies of biochemistry at Frankfurt University, Germany

Professional experience

06/2008 to 08/2008: Independent contractor at Merz Pharmaceuticals GmbH, Department Research & Development, Frankfurt, Germany

Teaching experience

3/2011 to 7/2011: Lecturer of “Advanced Bioinformatics” – A theoretical and practical course on advanced topics of Bioinformatics (BIO3339, 1st semester 2011)
3/2009: Lecturer of “Hands-on Practical Introduction to Quantitative Structure Activity Relationship (QSAR) Modelling”
1/2009: Lecturer of “Hands-on Practical Introduction to the Molecular Operating Environment (MOE)”
1/2006 to 3/2006 and 1/2007 to 3/2007: Tutor of “Chemistry for Medical Scientists”: Laboratory and theoretical block course on general and organic chemistry for undergraduates (10 weeks)
10/2006: Tutor of “Principles of Bioinformatics”: An introductory course to applied bio- and cheminformatics
7/2005: Tutor of “Drug Design”: A two-week hands-on block course on computational drug design for advanced students

Mentoring experience

11/2009 to 5/2010: Mr. Tim Knehans, Dipl.-Bioinf., University of Frankfurt / National University of Singapore. Supervision of the Diploma thesis: “Structure-based design of a flaviviral protease inhibitor”
8/2009 to 5/2010: Mr. Garrett Benjamin Goh, B.Sc. (Hons.), National University of Singapore. Supervision of the Bachelor thesis: “Quantitative structure-fluorescence property relationship analysis of a large BODIPY library”
10/2008 to 7/2009: Dr. Jo Lene Leow, National University of Singapore. Co-supervision of the Ph.D. thesis: “Design and synthesis of cysmethynil and analogues as inhibitors of Isoprenylcysteine carboxyl methyltransferase
(Icmt)”
9/2008 to 5/2009: Ms. Jing Jing Yang, B.Sc. (Hons.), National University of Singapore. Supervision of the Bachelor thesis: “Theoretical approach to understand structure-fluorescent relationship (SFR) utilized by DOFLA”
3/2006 to 5/2006: Mr. Volker Hänke, Dipl.-Bioinf., University of Frankfurt. Supervision of the internship: “SmiLib v2.0: A Java-based tool for rapid combinatorial library enumeration”

Scholarships and affiliations

Since 10/2010: Postdoctoral fellow “FONDECYT Postdoctoral Research Competition 2011” sponsored by the National Fund for Scientific & Technological Development (FONDECYT), Chile
5/2007 to 9/2008: Member of the Collaborative Research Centre “RNA-Ligand Interactions” of the German Research Foundation (DFG)
Since 2006: Member of the German Chemical Society (GDCh)
4/2005 to 4/2007: “Chemistry Fund Scholarship” for PhD students of the Fund of the Chemical Industry, Germany

Publications

Journal Articles

A. Schüller, Z. Yin, B. C. S. Chia, D. N. P. Doan, T. P. Loh, J. Hill, S. G. Vasudevan: Tripeptide inhibitors of dengue and West Nile virus NS3 protease. Antiviral. Res. 2011, Epub ahead of print, doi:10.1016/j.antiviral.2011.07.002 (http://dx NULL.doi NULL.org/10 NULL.1016/j NULL.antiviral NULL.2011 NULL.07 NULL.002).
T. Knehans, A. Schüller, D. N. P. Doan, K. Nacro, J. Hill, P. Güntert, M.S. Madhusudhan, T. Weil, S. G. Vasudevan: Structure-guided fragment-based in silico drug design of dengue protease inhibitors. J. Comput. Aided. Mol. Des. 2011, 25, 263-274, doi:10.1007/s10822-011-9418-0 (http://dx NULL.doi NULL.org/10 NULL.1007/s10822-011-9418-0).
A. Schüller, G. B. Goh, H. Kim, J.-S. Lee, Y.-T. Chang: Quantitative structure-fluorescence property relationship analysis of a large BODIPY library. Molecular Informatics 2010, 29, 717-729, doi:10.1002/minf.201000089 (http://dx NULL.doi NULL.org/10 NULL.1002/minf NULL.201000089).
M.-L. Go, J.-L. Leow, S. K. Gorla, A. Schüller, M. Wang, P. J. Casey: Amino derivatives of indole as potent inhibitors of isoprenylcysteine carboxyl methyltransferase. J. Med. Chem. 2010, 53, 6838-6850, doi:10.1021/jm1002843 (http://dx NULL.doi NULL.org/10 NULL.1021/jm1002843).
J. Son, J. J. Lee, J.-S. Lee, A. Schüller, Y.-T. Chang: Isozyme-Specific Fluorescent Inhibitor of Glutathione S-Transferase Omega 1. ACS Chemical Biology 2010, 21, 449-453, doi:10.1021/cb100007s (http://dx NULL.doi NULL.org/10 NULL.1021/cb100007s).
A. Schüller, G. Schneider: Identification of Hits and Lead Structure Candidates with Limited Resources by Adaptive Optimization, J. Chem. Inf. Model. 2008, 48, 1473-1491, doi:10.1021/ci8001205 (http://dx NULL.doi NULL.org/10 NULL.1021/ci8001205).
M. Hartenfeller, E. Proschak, A. Schüller, G. Schneider: Concept of Combinatorial De Novo Design of Drug-like Molecules by Particle Swarm Optimization, Chem. Biol. Drug Des. 2008, 72, 16-26, doi:10.1111/j.1747-0285.2008.00672.x (http://dx NULL.doi NULL.org/10 NULL.1111/j NULL.1747-0285 NULL.2008 NULL.00672 NULL.x).
A. Schüller, M. Suhartono, U. Fechner, Y. Tanrikulu, S. Breitung, U. Scheffer, M. W. Göbel, G. Schneider: The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA, J. Comput.-Aided Mol. Design 2008, 22, 59-68, doi:10.1007/s10822-007-9157-4 (http://dx NULL.doi NULL.org/10 NULL.1007/s10822-007-9157-4).
E. Proschak, J. K. Wegner, A. Schüller, G. Schneider, U. Fechner, Molecular Query Langage (MQL) – A context-free grammar for substructure matching, J. Chem. Inf. Model. 2006, 47, 295-301, doi:10.1021/ci600305h (http://dx NULL.doi NULL.org/10 NULL.1021/ci600305h).
A. Schüller, V. Hähnke, G. Schneider, SmiLib v2.0: A Java-based tool for rapid combinatorial library enumeration, QSAR Comb. Sci. 2006, 26, 407-410, doi:10.1002/qsar.200630101 (http://dx NULL.doi NULL.org/10 NULL.1002/qsar NULL.200630101).
A. Schüller, U. Fechner, S. Renner, L. Franke, L. Weber, G. Schneider, A Pseudo-Ligand Approach to Virtual Screening, Comb. Chem. High Throughput Screen. 2006, 9, 359-364, doi:10.2174/138620706777452375 (http://dx NULL.doi NULL.org/10 NULL.2174/138620706777452375).
A. Schüller, G. Schneider, E. Byvatov, SMILIB: Rapid assembly of combinatorial libraries in SMILES notation, QSAR Comb. Sci. 2003, 22, 719-721, doi:10.1002/qsar.200310008 (http://dx NULL.doi NULL.org/10 NULL.1002/qsar NULL.200310008).

Book chapters

G. Schneider and A. Schüller: Adaptive combinatorial design of focused compound libraries. In: Ligand-Macromolecular Interactions in Drug Discovery (A. C. Roque, Ed.). Humana Press 2009, Totowa.

Conference Contributions

A. Schüller, M. S. Madhusudhan, S. G. Vasudevan: Development of a comparative protein structure model of Dengue protease. Poster presentation at the Duke-NUS Emerging Infectious Diseases Inauguration Symposium & 4th Asian Dengue Research Network Meeting, Singapore, December 2009.
A. Schüller, J.-L. Leow, M.-L. Go, P. J. Casey: Pharmacophore modeling of a series of Isoprenylcysteine carboxyl methyltransferase (Icmt) inhibitors. Poster presentation at the Duke-NUS Early Career Scientists Association (DUNES) Symposium, Singapore, November 2009.
A. Schüller, U. Scheffer, M. Göbel, G. Schneider: Evolutionary Computer-assisted Screening for HIV-1 TAR RNA Ligands. Poster presentation at the 3rd German Conference on Chemoinformatics, Goslar, November 2007.
K. Grabowski, M. Meissner, A. Schüller, M. Nietert, E. Proschak, Y. Tanrikulu, B. Stauch, C. Münk, U. Scheffer, K. Cichutek, M. Schubert-Zsilavecz, M. Göbel, G. Schneider: Applications of MOE in an Academic Environment. Poster presentation at the 5th European Chemical Computing Group User Group Meeting, Berlin, October 2007.
A. Schüller, U. Scheffer, M. Göbel, G. Schneider: Evolutionary Computer-assisted Screening for HIV-1 TAR RNA Ligands. Poster presentation at the RNA Symposium of the Collaborative Research Center “RNA-Ligand Interactions”, Frankfurt University, Germany, September 2007.
B. Krüger, A. Schüller, U. Scheffer, M. Göbel, G. Schneider, Seeking out novel lead candidates by de novo design and molecular library optimization. Poster presentation at the 2nd German Conference on Chemoinformatics, Goslar, Germany, November 2006.
A. Schüller, G. Schneider, Ligand-based Multiobjective Focussed Library Optimisation. Poster presentation at the 1st German Conference on Chemoinformatics, Goslar, Germany, November 2005.

Talks

A. Schüller: Structure-guided fragment-based in silico drug design of dengue protease inhibitors. Talk at the Duke-NUS Early Career Scientists Association (DUNES) Symposium, Singapore, October 2010.
A. Schüller: Computer-aided drug discovery: Methods and Applications. Invited talk at the Department of Molecular Genetics and Microbiology, Pontificia Universidad Católica de Chile, September 2009.
A. Schüller, G. Schneider: Adaptive Optimization of Focused Compound Libraries for Lead Candidate Identification in Early Drug Discovery. Talk given at the Workshop On Bio-Inspired Computing in Computational Biology at the 9th International Conference on: Parallel Problem Solving From Nature, Reykjavik, Island, September 2006.
A. Schüller, G. Schneider: Adaptive Optimisation of Focused Libraries for Lead Identification. Talk given at the regional meeting of scholarship holders of the Fonds der Chemischen Industrie (http://fonds NULL.vci NULL.de/), University of Würzburg, Germany, January 2006.

PhD Thesis

A. Schüller, Adaptive Optimierung fokussierter Substanzbibliotheken (Adaptive optimisation of focussed compound libraries), 2009

Diploma Thesis

A. Schüller, Modellierung von Protein-Liganden-Interaktionen mit einer heuristischen Bewertungsfunktion (Modelling of protein-ligand interactions with a heuristic scoring function), 2004, pdf 886 KB (German).

Software

SmiLib v2.0 (http://gecco NULL.org NULL.chemie NULL.uni-frankfurt NULL.de/smilib/index NULL.html) – A free Java-based tool for rapid combinatorial library enumeration in SMILES notation

© 2006-2011 Andreas Schüller
Disclaimer: I am not responsible for the content of external pages linked here.
Last update: 2011-08-01