10th International Conference on Chemical Structures
10th German Conference on Chemoinformatics

June 1-5 2014, Noordwijkerhout
The Netherlands


Analysis of Large Chemistry Spaces

Knowledge Discovery in Pharmaceutical Drug Transport using Emerging Graph Patterns
Guillaume Poezevara, Université de Caen Basse-Normandie, France

Comprehensive analysis of bioisosteric replacement in ligands of a serotonin receptors family
Dawid Warszycki, Polish Academy of Sciences, Poland


ChemTrove: Enabling a generic ELN to support Chemistry by integrating ChemSpider widgets and templates
Colin R. Batchelor, Royal Society of Chemistry, United Kingdom

A computationally efficient structure key for large proteins
Gerd Blanke, StructurePendium Technologies GmbH, Germany

Maximum Common Substructure-based Data Fusion in Similarity Searching and Virtual Screening
Edmund V. Duesbury, University of Sheffield, United Kingdom

Molecular Structure Similarity in the Context of Orphan Drug Legislation
Pedro Franco, University of Sheffield, United Kingdom

Towards a new chemical standardization pipeline in PubChem
Volker D. Hähnke, National Center for Biotechnology Information, United States

A fragment-based computational approach to study the phase behavior of bio(polymers) and drug excipients
Jan-Willem Handgraaf, Culgi B.V., Netherlands

Identification of functionally active residues in α1-AR by computational approaches
Kapil Jain, The University of Queensland, Australia

Combinatorial Library Optimization Process In The European Lead Factory Project
Tuomo Kalliokoski, Lead Discovery Center GmbH, Germany

A Neural Gas based Approach towards Pharmacophore Model Elucidation
Daniel Moser, Goethe University Frankfurt, Germany

An Upper Bound to the Effectiveness of Substructural Analysis Methods
Nor S. Sani, University of Sheffield, United Kingdom

A machine learning-based protocol for docking results analysis
Sabina Smusz, Polish Academy of Sciences, Poland

Molecular Fragment Dynamics Study of the Interaction between Zinc Ricinoleate and the Complexing Agent Methylglycinediacetic Acid as a new System for Enzyme Purification
Karina van den Broek, Westfälische Hochschule, Germany

Dealing with Biological Complexity

Assembly of Helical Chimeras with Natural Peptides: Simulating Molecular Interaction Surfaces
Jeremie Mortier, FU Berlin, Germany

The lipophilicity mirage: logD as an endpoint in drug discovery
Christian Tyrchan, AstraZeneca, Sweden

Integration of Chemical Information with other Resources

A new platform to solve the Computational Chemistry’s BigData problem
Carles Bo, Institute of Chemical Research of Catalonia (ICIQ), Spain

Peptide Line Notations for Biologics Registration and Patent filings
Roger Sayle, NextMove Software Limited, United Kingdom

An automated document classifier to retrieve ChEMBL-like papers
Gerard J. P. van Westen, EMBL-EBI, United Kingdom

Open PHACTS: Solutions and the Foundation
Egon Willighagen, Maastricht University, Netherlands

Structure-Activity and Structure-Property Prediction

VAMMPIRE-LORD: an open access web server for targeted lead optimization based on Matched Molecular Pairs
Julia Weber, Goethe University Frankfurt, Germany

Structure-Based Drug Design and Virtual Screening

A-WOL Ligand Based Screening combined with HTS
Jaclyn Bibby, University of Liverpool, United Kingdom

Retrieving ‘hits’ through in silico screening and expert assessment
Renate Griffith, University of New South Wales, Australia

Structural requirements of drug candidates to cause cholestatic side effects
Susanne Hermans, Radboud Institute for Molecular Life Sciences (RIMLS), Netherlands

MotiveQuery: Language and Web Service for Fast Identification of Protein Structural Motifs in the Entire Protein Data Bank
Lukáš Pravda, Masaryk University, Czech Republic

In silico prediction of antitumor cytotoxicity of pharmacologically active substances for human breast cancer and normal cell lines
Varvara Konova, Russian Academy of Medical Sciences, Russian Federation

NUCLEO.QUERY: A free web-based virtual screening platform targeting nucleotide cofactor proteins
Constantinos Neochoritis, University of Groningen, Netherlands

Rational Design Supported by Ligand-Based NMR Data
Ionut Onila, University Konstanz, Germany