GCC 2019, 15th German Conference on Cheminformatics

November 3 - 5, 2019, Mainz/Germany

Poster list

P 01
Effect of mutations associated with the development of paraganglioma on the structure of succinate dehydrogenase

E. T. Elizarova, Moscow/RU, A.O. Zalevsky, Moscow/RU, E. N. Lukyanova, Moscow/RU, A.V. Kudryavtseva, Moscow/RU, A.V. Golovin, Moscow/RU

P 02
Structural Basis for Cysteine Proteases OTUB1 and OTUB2 Specificity

S. Dakshinamurthy, Magdeburg/DE, M Naumann, Magdeburg/DE, M Stein, Magdeburg/DE

P 03
Reaction InChI (RInChI): Present and Future

G. Blanke, Essen/DE, D. Nicolaides, Camrbdige/GB, G. Grethe, Poway/CA/US, H. Kraut, München/DE, I. Öri, Budapest/HU, J. H. Jensen, Copenhagen/DK, J. Goodman, Cambridge/GB

P 05
PickR: Pick diverse R-groups for library design using 3D electrostatics and shape

P. Tosco, Litlington/GB, M. Mackey, Litlington/GB, T. Cheeseright, Litlington/GB

P 06
ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)

J. Schaub, Jena/DE, S. Fritsch, Dortmund/DE, S. Neumann, Dortmund/DE, C. Steinbeck, Jena/DE, A. Zielesny, Recklinghausen/DE

P 07
Accelerating lead optimisation with active learning by exploiting MMPA based ADMET knowledge with regression forest potency models.

E. Griffen, Macclesfield/GB, P. de Sousa, Macclesfield/GB, A. G. Leach, Macclesfield/GB, A. Dossetter, Macclesfield/GB

P 08
A Deep Learning Approach to Short Antimicrobial Peptide Prediction

S. W. I. Siu, Macau/MO, P. Bhadra, Macau/MO

P 09
Towards a comprehensive open computational support cycle for Molecular Fragment Dissipative Particle Dynamics (DPD)

F. Bänsch, Recklinghausen/DE, C. Steinbeck, Jena/DE, A. Zielesny, Recklinghausen/DE

P 10
QSPR Models for predicting the solubility of drugs and drug-like molecules in lipid-based formulation excipients

F. Schneider, Braunschweig/DE, J. Krause, Braunschweig/DE, K. Baumann, Braunschweig/DE

P 11
Computer-aided drug design of inhibitors of falcipain-2 (FP-2) and falcipain-3 (FP-3) of Plasmodium falciparum, with favourable pharmacokinetic profiles

B. D. Bekono, Halle (Saale)/DE, F. Ntie-Kang , Halle (Saale)/DE, E. E. Akori, Abidjan/CI, B. Dali, Abidjan/CI, M. Keita, Abidjan/CI, L. C. Owono Owono, Yaounde/CM, E. Megnassan, Abidjan/CI

P 12
Predictive Gastrointestinal Absorption and Brain Penetration Models - Custom Models in MOEsaic

M. Kossner, Köln/DE, O. Gagnon, Montréal/CA, A. Henry, Montréal/CA, C. Tibirna, Montréal/CA

P 13
NaPLeS: web application for a Natural Product Likeness Scorer

M. Sorokina, Jena/DE, C. Steinbeck, Jena/DE

P 14
Modelling Chemical Change in Epoxy Resins: What Can We Learn from Complex Biopolymer Systems?

C. R. Wick, Erlangen/DE, M. Livraghi, Erlangen/DE, D.M. Smith, Zagreb/HR, A.-S. Smith, Erlangen/DE

P 15
Towards improved descriptions of FRET dye movements

B. Schepers, Düsseldorf/DE

P 16
Synthetically Accessible Virtual Inventory (SAVI)

M. Nicklaus, Frederick/US, P. Judson, Harrogate/GB, W. Ihlenfeldt, Königstein/DE, H. Patel, Frederick/US, N. Tarasova, Frederick/US

P 17
Consensus Models for Intrinsic Solubility Prediction

T.-M. Dutschmann, Braunschweig/DE, F. Schneider, Braunschweig/DE, K. Baumann, Braunschweig/DE

P 18
GeoMine: A Web-Based Tool for chemical three-dimensional Searching of the PDB

K. Diedrich, Hamburg/DE, J. Graef, Hamburg/DE, E. Nittinger, Hamburg/DE, M. Rarey, Hamburg/DE

P 19
Sampling of Ligand-Induced Protein Conformational Changes

L. Schulz, Frankfurt am Main/DE, A. R. Mehdipour, Frankfurt am Main/DE, G. Hummer, Frankfurt am Main/DE

P 20
Disconnected Maximum Common Substructures under Constraints

R. Schmidt, Hamburg/DE, A. L. Heinzke, Hamburg/DE, M. Rarey, Hamburg/DE

P 21
Application of molecular docking and pharmacophore modeling towards the discovery of chebulagic acid as a potent anti-influenza agent

F. Ntie-Kang, Halle/DE, N. Niikura, Burnaby/CA, F. Ntie-Kang, Halle/DE, I. Tietjen, Burnaby/CA, M. Duncan, Burnaby/CA, I. Kihara, Burnaby/CA, P. A. Onguéné, Douala/CM, D. N. Nebangwa, Buea/CM, M. Naidu, Burnaby/CM, D. E. Williams, Vancouver/CM, A. Balgi, Vancouver/CA, K. Andrae-Marobela, Gaborone/BW, M. Roberge, Vancouver/CA, R. J. Andersen, Vancouver/CA

P 22
Exploring the molecular determinants of subtype-selective GABA transporter (BGT1) inhibitors.

S. Kickinger, Vienna/AT, A. Al-Khawaja, Copenhagen/DK, A.S. Haugaard, Copenhagen/DK, M.E.K. Lie, Copenhagen/DK, R. Löffler, Copenhagen/DK, M. Damgaard, Copenhagen/DK, G.F. Ecker, Vienna/AT, B. Frølund, Copenhagen/AT

P 23
Agonist Discovery for the M3-Muscarinic Acetylcholine Receptor (M3AR) with a SMART Approach

M. Drabek, Marburg/DE, P. Kolb, Marburg/DE

P 24
Flexible searching of small molecule and protein structural data with the CSD Python API toolkit

J. Pradon, Cambridge/GB, I. Giangreco, Cambridge/GB

P 25
Pharmacophore-based Searching in Chemical Fragment Spaces using a Genetic Algorithm

U. Dolfus, Hamburg/DE, C. Meyenburg, Hamburg/DE, M. Rarey, Hamburg/DE

P 26
MD-profiling of noncovalent association complexes of covalent Cathepsin K inhibitors

E. Endres, Würzburg/DE, C. Sotriffer, Würzburg/DE

P 27
Nucleic acid building blocks: The role of tautomerism

L. Eberlein, Dortmund/DE, N. Tielker, Dortmund/DE, S. M. Kast, Dortmund/DE

P 28
Rational development of inhibitors to counteract nisin resistance

N. Porta, Düsseldorf/DE

P 29
Local solvation and binding free energy contributions: A useful concept?

Y. Alber, Dortmund/DE, J. B. Jasper, Dortmund/DE, N. Tielker, Dortmund/DE, S. M. Kast, Dortmund/DE

P 30
Structure-based cheminformatics in the cloud: building pipelines out of free web services with Jupyter Notebooks

J. Rodríguez-Guerra, Berlin/DE, T. Kimber, Berlin/DE, D. Sydow, Berlin/DE, A. Volkamer, Berlin/DE

P 31
Prediction of volume resistivity of polymer composites using consensus models

D. R. Shin, Daejeon/KR, W. J. Choi, Daejeon/KR, N. J. Cho, Daejeon/KR, S. K. Lee, Daejeon/KR

P 32
How to Model Inter- and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry

C. A. Bauer, Bergen/NO

P 33
Glutamate Receptor Antagonist Perampanel: Quantum Chemistry and Molecular Docking Studies

A. D. Guseynov, Moscow/RU, S. A. Pisarev, Moscow/RU, D. A. Shulga, Moscow/RU, V. A. Palyulin, Moscow/RU, M. V. Fedorov, Moscow/RU, D. S. Karlov, Moscow/RU

P 34
Dynamical Fingerprints: Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics

E. P. Barros, La Jolla/US, J. M. Schiffer, La Jolla/US, A. Vorobieva, Seattle/US, J. Dou, Seattle/US, D. Baker, Seattle/US, R. E. Amaro, La Jolla/US

P 35
Detecting and Addressing Missing Exchangeability in Conformal Classification

A. Morger, Berlin/DE, F. Svensson, London/GB, S. Arvidsson McShane, Uppsala/SE, N. Gauraha, Uppsala/SE, A. Volkamer, Berlin/DE, U. Norinder, Kista/SE, O. Spjuth, Uppsala/SE

P 36
An automatized, python-based analysis tool for BRET and FRET measurements

A. Flöser, Marburg/DE

P 37
Prediction of crystal density of high energy materials(HEMs) using machine learning method

H. S. Jo, Daejeon/KR, S. K. Cho, Daejeon/KR, S. K. Lee, Daejeon/KR

P 38
Investigation on a more appropriate network representation of chemical subspaces

M Ito, Tokyo/JP, T Ohnishi, Tokyo/JP

P 39
ProteinsPlus: Modern Algorithms for Structure-Based Design Studies on the Web

K. Schöning-Stierand, Hamburg/DE, R. Fährrolfes, Hamburg/DE, E. Nittinger, Mölndal/SE, M. Rarey, Hamburg/DE

P 40
Machine Learning of Hydration Free Energies

C. Rauer, Mainz/DE, T. Bereau, Mainz/GD

P 41
Drug Activity Prediction using Capsule Networks and Dynamic Routing Algorithm

R. Dutt, New Delhi/IN, N. Sukumar, Greater Noida/IN

P 42
Structural dynamics and kinetics in the activation and signaling of GPCRs

C. Pfleger, Düsseldorf/DE, D. Wifling, Regensburg/DE, H. Klose, Düsseldorf/DE, T. Clark, Erlangen/DE, H. Gohlke, Düsseldorf/DE

P 43
Stacking interactions of aromatic systems and their complexes with transition metals

S. Zaric, Belgrade/RS, D. Malenov, Belgrade/RS

P 44
Evaluation and Development of Clustering Techniques for the Analysis of Spatially Resolved X-Ray Photoemission Spectroscopy Measurements

R. Nicholls, Mülheim an der Ruhr/DE, L. Pielsticker, Mülheim an der Ruhr/DE, M. Greiner, Mülheim an der Ruhr/DE

P 45
Simulations of potential agents of Alzheimer’s disease

K. A. Lobb, Grahamstown/ZA, T. Carlisle, Grahamstown/ZA, O. Mtini, Grahamstown/ZA

P 46
Shrinking the haystack: an overarching search in chemical databases

A. Strácz, Budapest/HU, A. Volford, Budapest/HU, I. Solt, Budapest/HU, N. Sas, Budapest/HU, L. Hosszu, Budapest/HU

P 47
Machine Learning for Kinase Drug Discovery: Evaluating the Importance of Input Information

T. Kimber, Berlin/DE, J. Rodríguez-Guerra, Berlin/DE, J. Chodera, New York/US, A. Volkamer, Berlin/DE

P 48
Multi-facetted analysis of interactions of four commonly used ionic liquids with BsLipA

T. El Harrar, Jülich/DE, M. D. Davari, Aachen/DE, U. Schwaneberg, Aachen/DE, K.-E. Jaeger, Düsseldorf/Jülich/DE, H. Gohlke, Düsseldorf/Jülich/DE

P 49
Similarity assessment using lipophilic profile: A boost for structure-based methods with PharmScreen

E. Herrero, Barcelona/ES, J. Vázquez, Barcelona/ES, A. Deplano, Barcelona/ES, A. Herrero, Barcelona/ES, L. Campos, Barcelona/ES, E. Gibert, Barcelona/ES, J. Luque, Barcelona/ES

P 51
MOEsaic: Application of Matched Molecular Pairs to Interactive SAR Exploration

B. Sander, Köln/DE, J. Hussain, Montréal/CA, G. Bravi, Montréal/CA, C. Tibirna, Montréal/CA, A. Ajamian, Montréal/CA, P. Labute, Montréal/CA

P 52
The IUPAC InChI Chemical Structure Standard – Today and the Future

S. Heller, Silver Spring/US

P 53
Automated Assessment of Binding Affinity via Free Energy Perturbation

M. Kuhn, Cambridgeshire/GB, P. Tosco, Cambridgeshire/GB, A.S.J.S. Mey, Edinburgh/GB, M. Mackey, Cambridgeshire/GB, J. Michel, Edinburgh/GB

P 56
Application of Capsule Networks and Chemical Space Networks in Cheminformatics

N. Sukumar, Dadri/IN, R. Dutt, Dadri/IN, M. Kotiyal, Dadri/IN, S. Kumar, Dadri/IN

P 58
Traversing Enormous Regions of Chemical Space with the GPU

P. C. D. Hawkins, Santa Fe/US, A. G. Skillman, Santa Fe/US

P 59
In-silico approaches towards novel therapeutic targets for neurodegenerative disorders

O. Palomino-Hernandez, Aachen/DE, J. B. Schulz, Aachen/DE, P. Carloni, Aachen/DE, G. Rossetti, Aachen/DE

P 60
Comparative docking to distinct G protein-coupled receptor conformations exclusively yields ligands with agonist efficacy

M. M. Scharf, Marburg/DE, M. Bünemann, Marburg/DE, J. G. Baker, Nottingham/GB, P. Kolb, Marburg/DE

P 61
Open Source pKa predictions

P. Czodrowski, Dortmund/DE, M. Baltruschat, Dortmund/DE