11th International Conference on Chemical Structures

May 27-31 2018, Noordwijkerhout
The Netherlands

Posters

Session RED

 

Integration of Chemical Information

 
Accelerating problem solving and decision making in medicinal chemistry through visualisation
Paul Hawkins View ORCID profile, OpenEye Scientific
P‑01
Nanomaterial safety data integration with substance data model and federated search
Nina Jeliazkova View ORCID profile, Ideaconsult Ltd.
P‑03
Can we agree on the structure represented by a SMILES string? A benchmark dataset
Noel M O'Boyle View ORCID profile, NextMove Software
P‑05

Structure-Activity and Structure-Property Prediction

 
Computational Studies of Integrin Inhibitors
Saleh Saeed Alarfaji, The University of Nottingham
P‑07
Fast prediction of the specific conductivity of electrolytes from the molecular structure of the solvent
Rémi Bouteloup View ORCID profile, CEA
P‑09
Identification of novel sodium-dependent glucose co-transporter 1 inhibitors using proteochemometrics
Lindsey Burggraaff View ORCID profile, Leiden University
P‑11
Application of 3D-QSAR Methods in Drug Design & Discovery: Two Case Studies
Giulia Chemi View ORCID profile, University of Siena
P‑13
Applications of in silico approaches to decipher the structure and functions of ADAMTS13: En route to novel therapeutics of TTP
Bogac Ercig, Maastricht University
P‑15
Confidence estimation of ADME properties using conformal prediction
Christina Maria Founti, The University of Sheffield
P‑17
Selectivity profiles in Activity Atlas
Mark Mackey, Cresset
P‑19
KnowTox: Risk Assessment by Automated Read-Across and Machine Learning
Andrea Morger, Charite Berlin
P‑21
Machine learning to predict the recruitment profile of intracellular binding partners of G protein-coupled receptors
Trung Ngoc Nguyen, Freie Universität Berlin
P‑23
Estimation of electrophilicity for warheads of covalent protease inhibitors
Szymon Pach, Freie Universität Berlin
P‑25
A web-based informatics platform for PhysChem/ADME/Tox property predictions
Andrius Sazonovas, ACD/Labs, Inc.
P‑27
Development of a novel structure descriptor combining molecular shape and surface properties
Anke Schultz, Technische Universität Braunschweig
P‑29
Classification of corneal permeability of drug-like compounds using data mining and machine learning
Carlos J. V. Simões View ORCID profile, BSIM Therapeutics
P‑31
Coarse-grained approaches for prediction of solubility and membrane permeability of large drugs: The Why and the How
Teun Sweere, Culgi BV and Leiden University
P‑33
Molecular Dynamics Fingerprints (MDFP): Combining MD and Machine Learning to Predict Physicochemical Properties
Shuzhe Wang View ORCID profile, ETHZ
P‑35

Structure-Based Drug Design and Virtual Screening

 
Towards Small Molecule Inhibition of HSP90 Dimerization
David Bickel, Heinrich Heine University Duesseldorf
P‑37
Reverse Virtual Screening Procedure for Identifying the Target of an Antiplasmodial Hit Compound
Simone Brogi View ORCID profile, University of Siena
P‑39
Conformational Sampling and Binding Affinity Prediction of Macrocycles
Daniel Cappel View ORCID profile, Schrödinger GmbH
P‑41
Using FEP (Free Energy Perturbation) Calculations to estimate relative binding affinities and selectivity for GPCR targets
Francesca Deflorian, Heptares Therapeutics Ltd
P‑43
Can I Have Seconds?
Christiane Ehrt, TU Dortmund University
P‑45
Virtual Screening of CCR5 Inhibitors as Potential Anti- Colorectal Cancer Agents
Mariam El-Zohairy, Faculty of Pharmacy and Biotechnology at the German University in Cairo
P‑47
SILCS reproduces experimental binding trends for 31 TrmD ligands
Olgun Guvench, SilcsBio
P‑49
Fuzzy ligands for allosteric target detection and lead identification
Susanne Hermans, Heinrich-Heine University, Düsseldorf
P‑51
A fast and efficient rescoring method based on binding information of fragment and drug-like ligands
Célien Jacquemard, Université de Strasbourg
P‑53
Mapping Binding Site Thermodynamics by 3D RISM Theory for Drug Design
Julia Beatrice Jasper, TU Dortmund
P‑55
Structure based design of potent and selective ligands for the adenosine receptor family
Willem Jespers View ORCID profile, Uppsala University/Leiden University
P‑57
Transferable Neural Networks Architecture for Low Data Drug Discovery
Mun-Hwan Lee, Seoul University
P‑59
Tetris of HDAC Inhibitor Design
Jelena Melesina, Martin Luther University Halle-Wittenberg
P‑61
Applications of Binding Free Energy Calculations and QSAR Modeling to Design Novel Inhibitors for Human Myt1 Kinase
Abdulkarim Najjar View ORCID profile, Martin Luther University of Halle-Wittenberg
P‑63
Estimation of solvation free energies by continuum methods: How to tackle halogenated species?
Rafael Nunes View ORCID profile, Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa
P‑65
A multi-target approach to neurodegenerative diseases
Sebastian Oddsson, University of Iceland
P‑67
A Computational Platform For Fragment Evolution
Serena Gaetana Piticchio, University of Barcelona
P‑69
NAOMInext - Reaction-Driven Probing of Protein Binding Sites
Kai Sommer View ORCID profile, University of Hamburg
P‑71
Effects of MD-MM/GBSA Parameters on the Rank-Ordering of Ligands in Drug Design
Nikolaus Stiefl, Novartis Institute of Biomedical Research
P‑73
Can I make this into a macrocycle? Effective methods for fragment growing, joining and cyclisation.
Paolo Tosco, Cresset
P‑75
Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces
Andrea Volkamer, Charité – Universitätsmedizin Berlin
P‑77

Session BLUE

 

Analysis of Large Chemical Data Sets

 
Characterization of the Chemical Space of Known and of Readily Purchasable Natural Products
Ya Chen, University of Hamburg
P‑02
Effects of missing data on multitask prediction performance
Antonio de la Vega de Leon View ORCID profile, University of Sheffield
P‑04
Compound enumeration using Reaction Workflows
Jameed Hussain, Dotmatics
P‑06
chem2vec : vector embedding of atoms and molecules
Nina Jeliazkova View ORCID profile, Ideaconsult Ltd.
P‑08
Building and searching large chemistry spaces
Uta Lessel, Boehringer Ingelheim Pharma GmbH & Co. KG
P‑10
Learning from Extant Medicinal Chemistry to Accelerate Hit Identification and Optimisation in Drug Discovery
Yi Mok, The Institute of Cancer Research
P‑12
HTS workup at AZ – state of the art
Willem Nissink View ORCID profile, AstraZeneca
P‑14
A Comprehensive Evaluation of ACD/LogD on a Pharmaceutical Compound Set
Andrius Sazonovas, ACD/Labs, Inc.
P‑16
Halogens in protein-ligand binding mechanism: a structural perspective
Nicolas Ken Shinada, Discngine
P‑18
Interoperable and scalable data analysis in metabolomics
Christoph Steinbeck, Friedrich-Schiller-University
P‑20
Supporting the assessment of the purging potential mutagenic impurities via analysis of patent literature
Samuel Webb, Lhasa Limited
P‑22

Dealing with Biological Complexity

 
Metabolite Structure Prediction Benefits from Cytochrome P450 Regioselectivity Prediction
Christina de Bruyn Kops View ORCID profile, Universität Hamburg
P‑24
Small Molecule Binding Site Prediction - Know Your Needs
Christiane Ehrt, TU Dortmund University
P‑26
Molecular nature of the increased activity of the Uridine 5’-diphospho-glucuronosyltransferase nine-fold mutant 1A5*8
David Machalz View ORCID profile, Freie Universität Berlin
P‑28
Searching within HELM
Anne Mund, quattro research GmbH
P‑30
HELM-driven Integration of Peptides into Structure-Based Drug Design and Cheminformatics
Conor Scully, Heptares Therapeutics
P‑32

Cheminformatics

 
Machine Learning Models of Hydrogen Bond Basicity Based on Anisotropy Atomic Reactivity Descriptors
Christoph Bauer, ETH Zürich
P‑34
International Chemical Identifier for Reactions (RInChI)
Gerd Blanke, StructurePendium Technologies GmbH
P‑36
Characterizing Somatic Cancer Mutations in GPCRs
Brandon Jeremy Bongers View ORCID profile, Leiden University
P‑38
A Novel Approach to Assign Absolute Configuration Using Vibrational Circular Dichroism
Lennard Böselt, ETHZ
P‑40
A Novel Search Engine and Application for Very Large Chemistry Database Mining
Robert D Brown, Dotmatics
P‑42
Designing of a drug-like natural compound library for secondary metabolites collected from the African flora.
Veranso Conrad Simoben View ORCID profile, Martin-Luther-University, Halle-Wittenberg
P‑44
mmpdb: A Matched Molecular Pair Platform for Large Multi-Property Datasets
Andrew Dalke, Dalke Scientific Software
P‑46
3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery
Chris de Graaf View ORCID profile, Heptares Therapeutics
P‑48
Analysis and inference within the molecular space: A visual approach using NAMS and multidimensional scaling
Andre O. Falcao View ORCID profile, University of Lisboa
P‑50
Reaction Classification by Reaction Vectors
Gian Marco Ghiandoni, University of Sheffield
P‑52
Tautomeric Equilibria: Modeling and Visualization.
Marta Glavatskikh, University of Strasbourg
P‑54
Artificial Intelligence in Medicinal Chemistry – Current Status at AstraZeneca
Thierry Kogej, AstraZeneca
P‑56
Compact descriptor sets for automatic annotation of natural products in large databases by pairwise variable screening
Max Kretzschmar, Technische Universität Braunschweig
P‑58
De novo drug-candidate molecule generation with generative adversarial networks
Xuhan Liu View ORCID profile, Leiden University
P‑60
The need for comprehensive reaction handling in SAVI and beyond
Marc C. Nicklaus View ORCID profile, National Cancer Institute, NIH
P‑62
Flavours in Aromaticity
Martin Ott, Lhasa Limited
P‑64
Smooth Molecular Surfaces with Joined Marching Cubes
Thomas L. Sander, Idorsia Pharmaceutical Ltd.
P‑66
Chemistry Identifier Mapping to Pathway Databases using Ontologies: Expanding metabolomics analysis in WikiPathways with ChEBI
Denise Nicole Smaragda Michelle Slenter View ORCID profile, Maastricht University
P‑68
Finding answers from chemical space extremely fast
Akos Tarcsay, ChemAxon
P‑70
Structural Analysis of Protein Homomers – the Quest for Perfect Symmetry
Inbal Tuvi-Arad, The Open University of Israel
P‑72
Wikidata and Scholia as a hub linking chemical knowledge
Egon Willighagen View ORCID profile, Maastricht University
P‑74
PSMILES – A particle-based Molecular Structure Representation for Mesoscopic Simulation
Achim Zielesny, Westphalian University of Applied Sciences
P‑76
A new, improved model to predict kinase inhibition
Pieter FW Stouten, Galapagos NV
P‑78