Poster Session

Poster presenters please note that the poster boards will be PORTRAIT orientation and will be 3 feet (91cm) wide by 6 feet (182cm) high.


1: Chemogenomic Approach for Identification of Novel Anti Tumor Immune Modulators, Mostafa Abouzeid, Jeremie Mortier, Gerhard Wolber (Abstract)

2: Reliability-Density Neighbourhood (RDN): Addressing Locality of Training Space to Improve Applicability Domain Characterization, Natalia Aniceto, Alex Freitas, Andreas Bender, Taravat Ghafourian (Abstract)

3: A Time Course Analysis of the ChEMBL_20 and GOSTAR Chemical Space, Stephanie Ashenden, Ola Engkvist, Rosa Buonfiglio, Peter Várkonyi, Krishna C Bulusu, Nicholas Tomkinson, Thierry Kogej, Andreas Bender (Abstract)

4: Optimization of Virtual Screening using Molecular Dynamics and Docking for Early Stage Structure-based Drug Design, Michael Carter, Nathan Brown (Abstract)

5: A Machine Learning Approach Towards the Identification of Protein-tyrosine Phosphatase 1B Inhibitors, Sharat Chandra, Jyotsana Pandey, Akhilesh. K. Tamrakar, Mohammad Imran Siddiqi  (Abstract)

6: SCUBIDOO: A Free Online Database Exploring Accessible Chemical Space, Florent Chevillard, Peter Kolb (Abstract) (Poster)

7: Big is Not Best – Maximum Common Substructure-based Similarity Searching, Edmund Duesbury, John Holliday, Peter Willett (Abstract) (Poster)

8: Accounting for Error Estimation in QSAR Model Selection, Christina Founti, Val Gillet, Jonathan Vessey (Abstract)

9: Similarity in the Context of the Orphan Drug Legislation, Pedro Franco, Peter Willett, John Holliday (Abstract)

10: Frags2Drugs: Identification of Kinase Inhibitors Using a Novel in silico FBLD Tool, José-Manuel Gally, Jean-Thomas Heinrich, Alan Obled, Samia Aci-Sèche, Pascal Bonnet (Abstract)

11: Unravelling Targets for Active Molecules from Whole Cell Assays in Tuberculosis, Nadine Homeyer, Bernardo Ochoa-Montaño, Ruud van Deursen, Kathrin Heikamp, Fabio Zuccotto, Tom Blundell, Ian Gilbert (Abstract)

12: Custom Nodes Without the Headaches: The Cactvs Toolkit KNIME Compiler, Wolf-D. Ihlenfeldt (Abstract)

13: Pattern Recognition of Chemical Structures with Statistical Language Model for Computational Molecular Design, Hisaki Ikebata, Kenta Hongo, Tetsu Isomura, Ryo Maezono, Ryo Yoshida (Abstract)

14: QSAR Analysis of Substituent Effects on Tambjamine Anion Transporters, Nicola Knight, Prof Jeremy Frey, Prof Philip Gale, Roberto Quesada (Abstract)

15: Matched Molecular Series: Measuring SAR Transferability, Christian Kramer, Emanuel Ehmki (Abstract)

16: Identification of DNA Methyl Transferase 1 (DNMT1) Inhibitors through a Virtual Screening Based Approach, Shagun Krishna, Mohammad Imran Siddiqi (Abstract)

17: A Novel Descriptor Based on Atom-Pair Properties, Masataka Kuroda (Abstract) (Poster)

18: Stratospheric Cheminformatics: Open-source Chemistry in the Cloud, Gregory Landrum (Abstract)

19: FESetup: A Tool to Automate Relative Alchemical Free Energy Simulation Setup, Hannes H Loeffler, Julien Michel, Christopher Woods (Abstract) (Poster)

20: Melting Point Prediction Using Large Data Sets Made Possible by Text Mining, Daniel M. Lowe, Igor V. Tetko, Antony J. Williams (Abstract) (Poster)

21: Sketchy Sketches: Hiding Chemistry In Plain Sight, John May, Daniel Lowe, Roger Sayle (Abstract) (Poster)

22: The Effect of Dimensionality on Nearest Neighbour Searching Methods in Similarity-based Virtual Screening, Lucyantie Mazalan, John Holliday, Peter Willett (Abstract)

23: Mapping the Binding Sites of the Annotated Structural Proteome, Joshua Meyers, Nathan Brown, Julian Blagg (Abstract)

24: Modelling the Toxicity of Drug-vehicle Relationships: A QSAR and Knowledge Base Approach, Pritesh Mistry, Daniel Neagu, Antonio Sanchez-Ruiz, Paul R. Trundle, Jonathan D. Vessey (Abstract) (Poster)

25: How Does It Scale? Locality Sensitive Hashing for Compound Similarity Search. A Critical Evaluation and its Applications, Michal Nowotka, Anne Hersey (Abstract) (Poster)

26: Which is the Best Fingerprint for Medicinal Chemistry?, Noel M. O’Boyle, Roger A. Sayle (Abstract) (Poster)

27: Compound Series and Favorites: A Medicinal Chemistry Story Telling Tool at Novartis, Anna Pelliccioli, Recca Chatterjee, Guido Koch, Gregory Landrum, Ansgar Schuffenhauer, Manuel Schwarze, Timothy J Smith (Abstract)

28: Analysis of the Chemical Space Explored by Virtual Synthesis, Yuri Pevzner, Wolf-Dietrich Ihlenfeldt, Marc Nicklaus (Abstract)

29: How To Improve Your Needle to Haystack Ratio: Quality by Design in Building the GSK Screening Collection, Stephen Pickett, Darren Green, Tony Dean, Darren Rimmer, Siobhan Clancy, Zoe Zeliku, Steve Besley (Abstract)

30: The Application of Data Fusion to the GA-based SSA Method, Nor Sani, John Holliday, Peter Willett (Abstract)

31: Application of Spectral and Diffusion Geometry to 3D Molecular Surface Description for Virtual Screening, Matthew Seddon, David Cosgrove, Martin Packer,  Val J. Gillet (Abstract)

32: Application of a New Novel Computational Structure Based Generation Tool in Target Based Drug-discovery, Matthew Sellwood, James Wallace, David Evans, Val Gillet, Beining Chen (Abstract)

33: The Development of a New Docking Score, Taking Account of the Fourth Dimension, Rob Smith, Ben Tehan, Andrea Bortolato, Simon Cross (Abstract) (Poster)

34: An Easy-to-use Software Tool for Compound Library Conversion and Isomeric Enumeration, Kai Sommer, Nils-Ole Friedrich, Stefan Bietz, Matthias Hilbig, Therese Inhester, Matthias Rarey (Abstract)

35: Can Solvent Mapping Drive Optimization of a Fragment Based Campaign for Epoxide Hydrolase?, Gunther Stahl, Gregory Warren, Geoff Skillman, Michael Word, Stanislaw Wlodek (Abstract)

36: Profile-QSAR Gen 2: Virtual Screening for Large Protein Families as Accurate as HTS, Li Tian, Eric Martin, Valery Polyakov (Abstract)

37: Molecular Design using Reaction Sequence Vectors, James E. A. Wallace, Beining Chen, David A. Thorner, David Evans, Michael J. Bodkin, Valerie J. Gillet (Abstract)