Volume 3 Supplement 1

4th German Conference on Chemoinformatics: 22. CIC-Workshop

Meeting abstracts

Edited by Frank Oellien

4th German Conference on Chemoinformatics. Go to conference site.

Goslar, Germany9-11 November 2008

Page 1 of 3

Unlocking stereochemical diversity

Authors: JL Durant, BA Leland, DL Grier and JG Nourse

Citation: Chemistry Central Journal 2009 3(Suppl 1):P1

Content type: Poster presentation Published on: 5 June 2009
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Classification and characterization of materials – from archaeometry to comets

Authors: K Varmuza

Citation: Chemistry Central Journal 2009 3(Suppl 1):O1

Content type: Oral presentation Published on: 5 June 2009
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4th German Conference on Chemoinformatics: 22. CIC-Workshop. November 9–11, 2008, Goslar, Germany

Authors: Frank Oellien

Citation: Chemistry Central Journal 2009 3(Suppl 1):I1

Content type: Introduction Published on: 5 June 2009
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Investigation of the incidence of "undesirable" molecular moieties for high-throughput screening compound libraries in marketed drug compounds

Authors: P Axerio-Cilies, IP Castañeda, A Mirza and J Reynisson

Citation: Chemistry Central Journal 2009 3(Suppl 1):P2

Content type: Poster presentation Published on: 5 June 2009
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Systematic computational SAR analysis

Authors: J Bajorath

Citation: Chemistry Central Journal 2009 3(Suppl 1):O2

Content type: Oral presentation Published on: 5 June 2009
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Assessment of complex SARs using Formal Concept Analysis of fragment combinations

Authors: E Lounkine, J Auer and J Bajorath

Citation: Chemistry Central Journal 2009 3(Suppl 1):P3

Content type: Poster presentation Published on: 5 June 2009
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New open drug activity data at EBI

Authors: C Steinbeck, B Al-Lazikani, H Hermjakob, J Overington and J Thornton

Citation: Chemistry Central Journal 2009 3(Suppl 1):O3

Content type: Oral presentation Published on: 5 June 2009
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Analysis of structure-selectivity relationships through single- or dual step selectivity searching using 2D molecular fingerprints

Authors: D Stumpfe, H Geppert and J Bajorath

Citation: Chemistry Central Journal 2009 3(Suppl 1):P4

Content type: Poster presentation Published on: 5 June 2009
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SQUIRRELnovo: de novo design of a PPARα agonist by bioisosteric replacement

Authors: E Proschak, K Sander, H Zettl, Y Tanrikulu, P Schneider, O Rau, H Stark, M Schubert-Zsilavecz and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):O4

Content type: Oral presentation Published on: 5 June 2009
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Complexity effects in fingerprint similarity searching

Authors: Y Wang, H Geppert and J Bajorath

Citation: Chemistry Central Journal 2009 3(Suppl 1):P5

Content type: Poster presentation Published on: 5 June 2009
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Explorative Data Analysis: from machine learning to discovery support systems

Authors: MR Berthold

Citation: Chemistry Central Journal 2009 3(Suppl 1):O5

Content type: Oral presentation Published on: 5 June 2009
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Quantification and visualization of structure-activity-relationships at multiple levels of detail

Authors: L Peltason, M Wawer and J Bajorath

Citation: Chemistry Central Journal 2009 3(Suppl 1):P6

Content type: Poster presentation Published on: 5 June 2009
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A new approach to kernel based data analysis algorithms

Authors: HY Mussa and RC Glen

Citation: Chemistry Central Journal 2009 3(Suppl 1):O6

Content type: Oral presentation Published on: 5 June 2009
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A detailed aanalysis of diphosphate binding sites in proteins

Authors: D Schulze, W Brandt and LA Wessjohann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P7

Content type: Poster presentation Published on: 5 June 2009
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Calculation of molecular lipophilicity: state of the art and comparison of methods on more than 96000 compounds

Authors: M Mannhold, GI Poda, C Ostermann and IV Tetko

Citation: Chemistry Central Journal 2009 3(Suppl 1):O7

Content type: Oral presentation Published on: 5 June 2009
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Tools for prediction of xenobiotics interaction with human cytochrome P450

Authors: A Dmitriev, D Filimonov, A Lagunin and V Poroikov

Citation: Chemistry Central Journal 2009 3(Suppl 1):P8

Content type: Poster presentation Published on: 5 June 2009
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A novel method for predicting ligand regioselectivity to metabolism by the CYP3A4 enzyme

Authors: J Zaretzki, C Bergeron, K Bennett and C Breneman

Citation: Chemistry Central Journal 2009 3(Suppl 1):O8

Content type: Oral presentation Published on: 5 June 2009
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Web-based computational chemistry

Authors: A Entzian, S Haase and H Bögel

Citation: Chemistry Central Journal 2009 3(Suppl 1):P9

Content type: Poster presentation Published on: 5 June 2009
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Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices

Authors: A Tropsha and D Fourches

Citation: Chemistry Central Journal 2009 3(Suppl 1):O9

Content type: Oral presentation Published on: 5 June 2009
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Assessing the selectivity of serine proteases inhibitors using structural similarity

Authors: N Fechner, A Jahn, G Hinselmann and A Zell

Citation: Chemistry Central Journal 2009 3(Suppl 1):P10

Content type: Poster presentation Published on: 5 June 2009
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Efficient ant colony optimization algorithms for structure- and ligand-based drug design

Authors: O Korb

Citation: Chemistry Central Journal 2009 3(Suppl 1):O10

Content type: Oral presentation Published on: 5 June 2009
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An extension of the pharmacophore kernel using radial atomtype fingerprints

Authors: G Hinselmann, M Eckert, T Holder, A Jahn, N Fechner and A Zell

Citation: Chemistry Central Journal 2009 3(Suppl 1):P11

Content type: Poster presentation Published on: 5 June 2009
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Incorporating molecular flexibility into three-dimensional structural kernels

Authors: A Jahn

Citation: Chemistry Central Journal 2009 3(Suppl 1):O11

Content type: Oral presentation Published on: 5 June 2009
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Visualisation and exploitation of the chemical space covered by patents

Authors: C Tyrchan and S Muresan

Citation: Chemistry Central Journal 2009 3(Suppl 1):P12

Content type: Poster presentation Published on: 5 June 2009
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Computational nanoscience

Authors: R Herges

Citation: Chemistry Central Journal 2009 3(Suppl 1):O12

Content type: Oral presentation Published on: 5 June 2009
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Two-step hierarchical assignments on molecular graphs

Authors: A Jahn, N Fechner, G Hinselmann and A Zell

Citation: Chemistry Central Journal 2009 3(Suppl 1):P13

Content type: Poster presentation Published on: 5 June 2009
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Crystal structures of moderately complex organic molecules are predictable

Authors: J Van de Streek and MA Neumann

Citation: Chemistry Central Journal 2009 3(Suppl 1):O13

Content type: Oral presentation Published on: 5 June 2009
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Ligand protonation states and stereoisomers in virtual screening

Authors: T ten Brink and TE Exner

Citation: Chemistry Central Journal 2009 3(Suppl 1):P14

Content type: Poster presentation Published on: 5 June 2009
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The perfect fit? Balancing predictive power and computational complexity for an atomistic model as prerequisite for nano-scale simulations

Authors: A Maaß, TJ Müller, L Nikitina and M Hülsmann

Citation: Chemistry Central Journal 2009 3(Suppl 1):O14

Content type: Oral presentation Published on: 5 June 2009
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Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes

Authors: T Schroeter, M Rupp, K Hansen, K-R Müller and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P15

Content type: Poster presentation Published on: 5 June 2009
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Open access: does it address our problems?

Authors: SM Bachrach

Citation: Chemistry Central Journal 2009 3(Suppl 1):O15

Content type: Oral presentation Published on: 5 June 2009
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New and improved features of the docking software PLANTS

Authors: TE Exner, O Korb and T ten Brink

Citation: Chemistry Central Journal 2009 3(Suppl 1):P16

Content type: Poster presentation Published on: 5 June 2009
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Seamless integration of the PubChem database into an universal scriptable chemical information processing environment

Authors: W-D Ihlenfeldt

Citation: Chemistry Central Journal 2009 3(Suppl 1):O16

Content type: Oral presentation Published on: 5 June 2009
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MUVing SAFEly: Scale for Assessing Figures of Effectiveness (SAFE) in virtual screening using Maximum Unbiased Validation (MUV) datasets

Authors: S Rohrer and K Baumann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P17

Content type: Poster presentation Published on: 5 June 2009
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Detection, analysis, and visualization of relevant scaffolds in medicinal chemistry project databases

Authors: AM Clark

Citation: Chemistry Central Journal 2009 3(Suppl 1):O17

Content type: Oral presentation Published on: 5 June 2009
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Incorporating QSPR in the enumeration of fragment space

Authors: J Pärn and M Rarey

Citation: Chemistry Central Journal 2009 3(Suppl 1):P18

Content type: Poster presentation Published on: 5 June 2009
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Dynamic pharmacophores of the 5-HT1B receptor

Authors: RC Glen and J Bell

Citation: Chemistry Central Journal 2009 3(Suppl 1):O18

Content type: Oral presentation Published on: 5 June 2009
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Distance-dependent: characterizing virtual screening datasets

Authors: C Anthes, SG Rohrer and K Baumann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P19

Content type: Poster presentation Published on: 5 June 2009
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Fast and accurate method for flexible ligand superposition and shapebased screening

Authors: M Sastry, J Duan, W Sherman and S Dixon

Citation: Chemistry Central Journal 2009 3(Suppl 1):O19

Content type: Oral presentation Published on: 5 June 2009
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Analyzing molecular landscapes using random walks and information theory

Authors: M Emmerich, BVY Lee, A Bender, E Faddiev, J Kruisselbrink, AH Deutz, E van der Horst, A IJzerman and Th Bäck

Citation: Chemistry Central Journal 2009 3(Suppl 1):P20

Content type: Poster presentation Published on: 5 June 2009
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Probing dynamic water molecules with rigid-ligand complexes

Authors: D Cappel and CA Sotriffer

Citation: Chemistry Central Journal 2009 3(Suppl 1):O20

Content type: Oral presentation Published on: 5 June 2009
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XFb – a combined approach for 2D ring drawing

Authors: K Stierand and M Rarey

Citation: Chemistry Central Journal 2009 3(Suppl 1):P21

Content type: Poster presentation Published on: 5 June 2009
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Combined quantum mechanical and molecular mechanical methods to study chemical events in complex biological environments

Authors: M Elstner

Citation: Chemistry Central Journal 2009 3(Suppl 1):O21

Content type: Oral presentation Published on: 5 June 2009
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Knowledge-driven multi-objective de novodrug design

Authors: CA Nicolaou, C Kannas and CS Pattichis

Citation: Chemistry Central Journal 2009 3(Suppl 1):P22

Content type: Poster presentation Published on: 5 June 2009
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How do proteins associate? A lesson from SH3 domain

Authors: M Ahmad and V Helms

Citation: Chemistry Central Journal 2009 3(Suppl 1):O22

Content type: Oral presentation Published on: 5 June 2009
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Modelling the multi-target selectivity: o-phosphorylated oximes as serine hydrolase inhibitors

Authors: VA Palyulin, EV Radchenko, II Baskin, GF Makhaeva and NS Zefirov

Citation: Chemistry Central Journal 2009 3(Suppl 1):P23

Content type: Poster presentation Published on: 5 June 2009
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Investigation on the reaction mechanism of ribonuclease enzymes

Authors: B Elsässer, M Valiev, J Weare and G Fels

Citation: Chemistry Central Journal 2009 3(Suppl 1):O23

Content type: Oral presentation Published on: 5 June 2009
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From screening to searching: an index-driven approach to structure-based lead identification

Authors: J Schlosser and M Rarey

Citation: Chemistry Central Journal 2009 3(Suppl 1):P24

Content type: Poster presentation Published on: 5 June 2009
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Additive inductive learning in QSAR/QSPR studies and molecular modeling

Authors: II Baskin, NI Zhokhova, VA Palyulin and NS Zefirov

Citation: Chemistry Central Journal 2009 3(Suppl 1):P25

Content type: Poster presentation Published on: 5 June 2009
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Optimization and centralization of working processes in computational chemistry

Authors: S Haase, A Entzian and H Bögel

Citation: Chemistry Central Journal 2009 3(Suppl 1):P26

Content type: Poster presentation Published on: 5 June 2009
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4th German Conference on Chemoinformatics: 22. CIC-Workshop

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