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