GCC 2017 - 13th German Conference on Chemoinformatics

November 5-7, 2017, Mainz/Germany

Posterlist

P01
Text Mining for Information Extraction of Plant – Natural Product Relations from Phytochemical Articles

A.-K. Blume, Halle (Saale)/DE , W. Brandt, Halle (Saale)/DE, L. Wessjohann, Halle (Saale)/DE

P02
Analyzing Matched Molecular Pairs from Projects Within a Large Pharmaceutical Company

S. Ashenden, Cambridge/GB , T. Kogej, Mölndal/SE, O. Engkvist, Mölndal/SE, A. Bender, Cambridge/GB

P03
Deep learning application to aid phenotypic assay campaigns with public chemical data

A. de la Vega de León, Sheffield/GB , V. Gillet, Sheffield/GB

P04
Chemical space mining for new glucocorticoid receptor agonists

I. Čmelo, Prague/CZ , D. Svozil, Prague/CZ, P. Bartůněk, Prague/CZ, D. Sedlák, Prague/CZ

P05
Discovery of TMLR inhibitors targeting EGFR activating and drug resistant mutants by Drug repurposing

S. M. Agarwal, Noida/IN , P. Nandekar, Heidelberg/DE

P06
Mining of Molecular Scaffolds and Their Exploration and Exploitation in Medicinal Chemistry Design

N.Y. Mok, London/GB , J. Meyers, London/GB, M. Carter, London/GB, T. Kaserer, London/GB, N. Brown, London/GB

P07
Theoretical studies of the simultaneous formation of two discrete rotameric systems of a novel difenchyl sulfite ester.

K. Lobb, Grahamstown/ZA

P08
Exploring Chemogenomic Space Through Mining and Modelling of the ChEMBL Database

W. Dehaen, Prague/CZ , D. Svozil, Prague/CZ, C. Škuta, Prague/CZ

P09
Open Data in Chemistry: The Fast Track to Scientific Content

J. Eiblmaier, Munich/DE , D. Geppert, Munich/DE, H. Saller, Munich/DE

P10
In Silico Bioactivity Prediction: Extension to Multi-Target Bioactivity Profiles and Methodological Insights

G. Drakakis, Cambridge/GB , A. Bender, Cambridge/GB

P11
Protein-ligand thermodynamics from combining explicit simulation with integral equation-based approaches

Y. Alber, Dortmund/DE , F. Mrugalla, Dortmund/DE, S. M. Kast, Dortmund/DE

P12
Integrated cheminformatics workflows using structural interaction fingerprints

A. J. Kooistra, Amsterdam/NL , M. Vass, Amsterdam/NL, S. Verhoeven, Amsterdam/NL, L. Leurs, Amsterdam/NL, G. Vriend, Nijmegen/NL, R. McGuire, Oss/NL, I. J. P. de Esch, Amsterdam/NL, C. de Graaf, Amsterdam/NL

P13
Rethinking molecular interactions: deriving new knowledge from large scale structural studies

N. K. Shinada, Paris/FR , A.G. de Brevern, Paris/FR, M. Oberlin, Paris/FR, D. Alvarez Garcia, Paris/FR, P. Schmidtke, Paris/FR

P14
A DFT Study of Electrophilic Aromatic Substitution

B. Kirste, Berlin/DE

P15
The IUPAC InChI Chemical Structure Standard

S. Heller, Gaithersburg/US

P16
Conformational Sampling of Macrocycles: The State of the Art

P. Hawkins, Santa Fe/US , S. Wlodek, Santa Fe/US

P17
Escape from ‘availability bias’ in compound design

A. Stracz, Budapest/HU , A. Tarcsay, Budapest/HU, I. Solt, Budapest/HU, G. Imre, Budapest/HU

P18
In silico adaptive design of peptides with selective anticancer activity

G. Gabernet, Zurich/CH , G. Schneider, Zurich/CH, J.A. Hiss, Zurich/CH, P.S. Dittrich, Basel/CH, L. Armbrecht, Basel/CH, C.S. Neuhaus, Zurich/CH, A.T. Müller, Zurich/CH, D. Gautschi, Zurich/CH

P19
Exploring Chemical Space Beyond GDB17

J. Arús-Pous, Bern/CH , R. Visini, Bern/CH, M. Awale, Bern/CH, J.-L. Reymond, Bern/CH

P20
Ancient DNA Sequences Partition into Triplets Under Tension

A. H. Taghavi, Luxemburg/LU , J. T. Berryman, Luxemburg/LU, P. van der schoot, Eindhoven/NL

P21
Structure- and Fragment-based Design of Novel Diaminopyrimidine Derivatives as Inhibitors for Human Myt1 Kinase

A. Najjar, Halle/DE , C. Platzer, Halle/DE, M. Schmidt, Halle/DE, W. Sippl, Halle/DE

P23
Applications of protein electrostatics to ligand design

T. Cheeseright, Litlington/GB , P. Tosco, Litlington/GB, M. Mackey, Litlington/GB, G. Tedesco, Litlington/GB, S. Tomasio, Litlington/GB

P24
Electronic structure and energetics of the peptide bond at high pressure

T. Pongratz, Dortmund/DE , R. Frach, Dortmund/DE, P. Kibies, Dortmund/DE, S. Böttcher, Dortmund/DE, S. M. Kast, Dortmund/DE

P25
Activity profiles of analog series containing pan assay interference compounds

E. Gilberg, Bonn/DE , D. Stumpfe, Bonn/DE, J. Bajorath, Bonn/DE

P26
Using Protein Ligand Interaction Fingerprints and Machine Learning tools for the prediction of novel dual active compounds

L. Kalinowsky, Frankfurt/DE , E. Proschak, Frankfurt/DE

P28
Advancing the MMP Concept: A Fingerprint-based Matched Molecular Pair (MMP-FP) Analysis of hERG Bioactivity Data

V. B. Siramshetty, Berlin/DE , R. Preissner, Berlin/DE

P30
Automated de-novo molecule design based on Machine Learning

C. Tyrchan, Gothenburg/SE , M. H. S. Segler, Münster/DE, T. Kogej, Gothenburg/SE

P31
Target Prediction with Machine learning Based Models on protein-Ligand Interaction Fingerprints (PLIFs)

M. S. Nogueira, Dortmund/DE , O. Koch, Dortmund/DE, J. Jasper, Dortmund/DE

P32
High-accuracy models to predict false positives hits in Luciferase HTS Assays

D. Ghosh, München/DE , U. Koch, Dortmund/DE, K. Hadian, München/DE, M. Sattler, München/DE, I. Tetko, München/DE

P33
Data-driven Prediction in Asymmetric Hydrogenation for Discovery of Ligands

Y. Amar, Cambridge/GB , E. Z. Zhao, Cambridge/GB, L. C. Colwell, Cambridge/GB, A. L. Lapkin, Cambridge/GB

P34
Mesoscopic Simulations: New Membrane Models & Studying the Mechanism of the Cyclotide Kalata B1 and it’s Mutants

K. van den Broek, Essen/DE , H. Kuhn, Essen/DE, A. Zielesny, Recklinghausen/DE, M. Epple, Essen/DE

P35
Curated database of candidate therapeutics for the activation of CFTR-mediated ion conductance (CandActCFTR)

M. M. Nietert, Göttingen/DE , S. Hafkemeyer, Bonn/DE, F. Stanke, Hannover/DE

P36
The use of public data to improve proprietary ADME QSPR models

M. A. Trapotsi, Hatfield/GB , M. Zloh, Hatfield/GB, P. Barton, Abingdon/GB, M. Bodkin, Abingdon/GB, M. Meniconi, Abingdon/GB

P37
Comparison of P-glycoprotein binding sites reveals a conservation of ligand binding modes in human, mouse and rat

S. Jain, Wien/AT , M. Grandits, Wien/AT, G. F. Ecker, Wien/AT

P38
Coarse-grained approach to diffusion of organics and biologicals through lipid membranes

J. G. E. M. Fraaije, Leiden/NL , A. Sweere, Leiden/NL

P39
Docking and virtual screening with flexible explicit hydration using PLANTS combined with simple water selection criteria

X. Hu, Milan/IT , A. Contini, Milan/IT

P40
Putting electrostatics and water at the center of structure-based drug design

G. Tedesco, Litlington/GB , T. Cheeseright, Litlington/GB, M. Mackey, Litlington/GB, P. Tosco, Litlington/GB, S. Tomasio, Litlington/GB

P41
A Novel Reaction-based Technology for Scaffold and Analogue Design in Medicinal Chemistry

G. Makara, Budapest/HU

P42
Machine Learning-Driven Iterative Screening with Compound Selection Guided by Conformal Prediction Confidence

N. Aniceto, Basel/CH , A. Bender, Cambridge/GB, A. A. Freitas, Kent/GB, T. Ghafourian, Brighton/GB, F. Nigsch, Basel/CH

P43
MAGELLAN: Incorporation of Sequence and Structure Information in a Ligand-Profile Based Virtual Screen for Class A G Protein-Coupled Receptors

W. Chan, Ann Arbor/US , Y. Zhang, Ann Arbor/US

P44
Glide HTVS as a pre-filter in structure-based virtual screening: Retrospective study from industrial viewpoint.

T. Kalliokoski, Espoo/FI

P45
Evaluation and Application of a Graph-based Method for Rational Drug Design

L. Humbeck, Dortmund/DE , A. Droschinsky, Dortmund/DE, T. Schäfer, Dortmund/DE, N. Kriege, Dortmund/DE, P. Mutzel, Dortmund/DE, O. Koch, Dortmund/DE

P46
Exploring the use of neural networks for predicting cholestasis

J. Hemmerich, Vienna/AT , G. F. Ecker, Vienna/AT

P47
Retrosynthesis with Deep Neural Networks and Monte Carlo Tree Search

M. H. S. Segler, Münster/DE , M. Preuß, Münster/DE, M. P. Waller, Shanghai/CN

P48
Molecular dynamics study of four aqueous alkanolamines as potential CO2 capture solvents

S. M. Melnikov, Magdeburg/DE , M. Stein, Magdeburg/DE

P49
Development of the virtual screening cascade in search for inhibitors of Niemann-Pick C1 protein as a anti Ebola agents

D. Warszycki, Kraków/PL , V. Roy, Orleans/FR, L. Agrofoglio, Orleans/FR, A. J. Bojarski, Kraków/PL

P50
Side chain virtual screening: a PDB and ChEMBL-wide analysis

M. Baumgartner, Windlesham/GB , D. A. Evans, Windlesham/GB

P51
Docking Based Virtual Screening for Inhibitors of Protein Protein Interactions: Benchmarking Dataset Generation and Evaluation

J. B. Jasper, Dortmund/DE , T. Balthasar, Dortmund/DE, O. Koch, Dortmund/DE

P52
Predicting Melting Point Changes Using a Matched Molecular Pair Analysis of 275k Compounds

M. Withnall, München/DE , H. Chen, Gothenburg/SE, I. V. Tetko, München/DE

P53
Nonpher: computational method for design of hard-to-synthesize structures

M. Voršilák, Prague/CZ , D. Svozil, Prague/CZ

P54
Chemical Series Specific pKa Models at UCB

E. Duesbury, Slough/GB , W. Pitt, Slough/GB, R. Taylor, Slough/GB, J. Plante, Leeds/GB, J. Shi, Braine l/BE

P55
StructureChecker: An all-in-one tool for high quality 3D structure data set assemblage.

A. Meyder, Hamburg/DE , S. Kampen, Hamburg/DE, J. Sieg, Hamburg/DE, F. Flachsenberg, Hamburg/DE, R. Fährrolfes, Hamburg/DE, E. Ehmki, Hamburg/DE, E. Nittinger, Hamburg/DE, M. Rarey, Hamburg/DE

P56
Prediction of Permeability of Compounds through the Membranes of Gram-negative Bacteria

P. Lind, Stockholm/SE , M. Clark, Montreal/CA, K. Gregory, Burlingame/US, M. E. Vaschetto, Cambridge/GB, B. Bunin, Burlingame/US

P57
Excited state dynamics of retinal in Channelrhodopsin C1C2

I. Dokukina, Düsseldorf/DE , O. Weingart, Düsseldorf/DE

P58
Comparison of Molecular Patterns on the Example of SMARTS

R. Schmidt, Hamburg/DE , E. S. R. Ehmki, Hamburg/DE, F. Ohm, Hamburg/DE, M. Rarey, Hamburg/DE

P59
Relation between K+ channel gating and sequence specific helix distortions by a joint experimental and molecular dynamics simulation approach

M. Urban, Dortmund/DE , L. M. Henkes, Dortmund/DE, O. Rauh, Darmstadt/DE, T. Winterstein, Darmstadt/DE, J. L. Van Etten, Lincoln/US, A. Moroni, Mailand/IT, I. Schröder, Darmstadt/DE, G. Thiel, Darmstadt/DE, S. M. Kast, Dortmund/DE

P60
NMR, deep learning and molecular structure: a call for data

J. White, Cambridge/GB , J. Boyle, Cambridge/GB

P61
Transient Pocket Identification and Evaluation of Their Role for Allostery

D. Schmidt, Düsseldorf/DE , C. Pfleger, Düsseldorf/DE, S. Hermans, Düsseldorf/DE, M. Boehm, Cambridge/US, H. Gohlke, Düsseldorf/DE

P62
Cheminformatics Tools for Natural Products Discovery

F. Ntie-Kang, Halle/DE , W. Sippl, Halle/DE

P63
New Methods to Assess Flexible Aspects of Protein-Ligand ShapeComplementarity and their Application to Increase Selectivity of PTP1B Inhibitors

A. Naß, Berlin/DE

P64
Micelle Maker: An Online Tool for Generating Equilibrated Micelles as Direct Input for Molecular Dynamics Simulations

D. M. Krüger, Uppsala/SE , S. C. L. Kamerlin, Uppsala/SE

P65
Robust Confidence Estimates for Unbalanced ANN Ensembles

R. D. Clark, Lancaster/US

P66
Electronic sculpting of AT2R ligands by well-tempered and Flying Gaussianmetadynamics

V. Mareška, Prague/CZ , A. Roeselová, Cambridge/GB, V. Spiwok, Prague/CZ

P67
Force field correction using property map collective variable

D. Trapl, Prague/CZ , V. Spiwok, Prague/CZ