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Session RED
Integration of Chemical Information
Accelerating problem solving and decision making in medicinal chemistry through visualisation Paul Hawkins , OpenEye Scientific	P‑01
Nanomaterial safety data integration with substance data model and federated search Nina Jeliazkova , Ideaconsult Ltd.	P‑03
Can we agree on the structure represented by a SMILES string? A benchmark dataset Noel M O'Boyle , 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 , CEA	P‑09
Identification of novel sodium-dependent glucose co-transporter 1 inhibitors using proteochemometrics Lindsey Burggraaff , Leiden University	P‑11
Application of 3D-QSAR Methods in Drug Design & Discovery: Two Case Studies Giulia Chemi , 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 , 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 , 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 , University of Siena	P‑39
Conformational Sampling and Binding Affinity Prediction of Macrocycles Daniel Cappel , 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 , 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 , Martin Luther University of Halle-Wittenberg	P‑63
Estimation of solvation free energies by continuum methods: How to tackle halogenated species? Rafael Nunes , 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 , 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 , University of Sheffield	P‑04
Compound enumeration using Reaction Workflows Jameed Hussain, Dotmatics	P‑06
chem2vec : vector embedding of atoms and molecules Nina Jeliazkova , 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 , 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 , 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 1A58* David Machalz , 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 , 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 , 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 , Heptares Therapeutics	P‑48
Analysis and inference within the molecular space: A visual approach using NAMS and multidimensional scaling Andre O. Falcao , 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 , Leiden University	P‑60
The need for comprehensive reaction handling in SAVI and beyond Marc C. Nicklaus , 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 , 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 , 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

Navigate

Premium Sponsor

Platinum Sponsors

Posters

Session RED

Integration of Chemical Information

Structure-Activity and Structure-Property Prediction

Structure-Based Drug Design and Virtual Screening

Session BLUE

Analysis of Large Chemical Data Sets

Dealing with Biological Complexity

Cheminformatics