Navigate

Premium Sponsor

Platinum Sponsors

Posters

Session RED
Integration of Chemical Information
Accelerating problem solving and decision making in medicinal chemistry through visualisationPaul Hawkins , OpenEye Scientific	P‑01
Nanomaterial safety data integration with substance data model and federated searchNina Jeliazkova , Ideaconsult Ltd.	P‑03
Can we agree on the structure represented by a SMILES string? A benchmark datasetNoel M O'Boyle , NextMove Software	P‑05
Structure-Activity and Structure-Property Prediction
Computational Studies of Integrin InhibitorsSaleh Saeed Alarfaji, The University of Nottingham	P‑07
Fast prediction of the specific conductivity of electrolytes from the molecular structure of the solventRémi Bouteloup , CEA	P‑09
Identification of novel sodium-dependent glucose co-transporter 1 inhibitors using proteochemometricsLindsey Burggraaff , Leiden University	P‑11
Application of 3D-QSAR Methods in Drug Design & Discovery: Two Case StudiesGiulia 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 TTPBogac Ercig, Maastricht University	P‑15
Confidence estimation of ADME properties using conformal predictionChristina Maria Founti, The University of Sheffield	P‑17
Selectivity profiles in Activity AtlasMark Mackey, Cresset	P‑19
KnowTox: Risk Assessment by Automated Read-Across and Machine LearningAndrea Morger, Charite Berlin	P‑21
Machine learning to predict the recruitment profile of intracellular binding partners of G protein-coupled receptorsTrung Ngoc Nguyen, Freie Universität Berlin	P‑23
Estimation of electrophilicity for warheads of covalent protease inhibitorsSzymon Pach, Freie Universität Berlin	P‑25
A web-based informatics platform for PhysChem/ADME/Tox property predictionsAndrius Sazonovas, ACD/Labs, Inc.	P‑27
Development of a novel structure descriptor combining molecular shape and surface propertiesAnke Schultz, Technische Universität Braunschweig	P‑29
Classification of corneal permeability of drug-like compounds using data mining and machine learningCarlos J. V. Simões , BSIM Therapeutics	P‑31
Coarse-grained approaches for prediction of solubility and membrane permeability of large drugs: The Why and the HowTeun Sweere, Culgi BV and Leiden University	P‑33
Molecular Dynamics Fingerprints (MDFP): Combining MD and Machine Learning to Predict Physicochemical PropertiesShuzhe Wang , ETHZ	P‑35
Structure-Based Drug Design and Virtual Screening
Towards Small Molecule Inhibition of HSP90 DimerizationDavid Bickel, Heinrich Heine University Duesseldorf	P‑37
Reverse Virtual Screening Procedure for Identifying the Target of an Antiplasmodial Hit CompoundSimone Brogi , University of Siena	P‑39
Conformational Sampling and Binding Affinity Prediction of MacrocyclesDaniel Cappel , Schrödinger GmbH	P‑41
Using FEP (Free Energy Perturbation) Calculations to estimate relative binding affinities and selectivity for GPCR targetsFrancesca 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 AgentsMariam El-Zohairy, Faculty of Pharmacy and Biotechnology at the German University in Cairo	P‑47
SILCS reproduces experimental binding trends for 31 TrmD ligandsOlgun Guvench, SilcsBio	P‑49
Fuzzy ligands for allosteric target detection and lead identificationSusanne Hermans, Heinrich-Heine University, Düsseldorf	P‑51
A fast and efficient rescoring method based on binding information of fragment and drug-like ligandsCélien Jacquemard, Université de Strasbourg	P‑53
Mapping Binding Site Thermodynamics by 3D RISM Theory for Drug DesignJulia Beatrice Jasper, TU Dortmund	P‑55
Structure based design of potent and selective ligands for the adenosine receptor familyWillem Jespers , Uppsala University/Leiden University	P‑57
Transferable Neural Networks Architecture for Low Data Drug DiscoveryMun-Hwan Lee, Seoul University	P‑59
Tetris of HDAC Inhibitor DesignJelena Melesina, Martin Luther University Halle-Wittenberg	P‑61
Applications of Binding Free Energy Calculations and QSAR Modeling to Design Novel Inhibitors for Human Myt1 KinaseAbdulkarim 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 EvolutionSerena Gaetana Piticchio, University of Barcelona	P‑69
NAOMInext - Reaction-Driven Probing of Protein Binding SitesKai Sommer , University of Hamburg	P‑71
Effects of MD-MM/GBSA Parameters on the Rank-Ordering of Ligands in Drug DesignNikolaus 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 SurfacesAndrea 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 ProductsYa Chen, University of Hamburg	P‑02
Effects of missing data on multitask prediction performanceAntonio de la Vega de Leon , University of Sheffield	P‑04
Compound enumeration using Reaction WorkflowsJameed Hussain, Dotmatics	P‑06
chem2vec : vector embedding of atoms and moleculesNina Jeliazkova , Ideaconsult Ltd.	P‑08
Building and searching large chemistry spacesUta Lessel, Boehringer Ingelheim Pharma GmbH & Co. KG	P‑10
Learning from Extant Medicinal Chemistry to Accelerate Hit Identification and Optimisation in Drug DiscoveryYi Mok, The Institute of Cancer Research	P‑12
HTS workup at AZ – state of the artWillem Nissink , AstraZeneca	P‑14
A Comprehensive Evaluation of ACD/LogD on a Pharmaceutical Compound SetAndrius Sazonovas, ACD/Labs, Inc.	P‑16
Halogens in protein-ligand binding mechanism: a structural perspectiveNicolas Ken Shinada, Discngine	P‑18
Interoperable and scalable data analysis in metabolomicsChristoph Steinbeck, Friedrich-Schiller-University	P‑20
Supporting the assessment of the purging potential mutagenic impurities via analysis of patent literatureSamuel Webb, Lhasa Limited	P‑22
Dealing with Biological Complexity
Metabolite Structure Prediction Benefits from Cytochrome P450 Regioselectivity PredictionChristina de Bruyn Kops , Universität Hamburg	P‑24
Small Molecule Binding Site Prediction - Know Your NeedsChristiane 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 HELMAnne Mund, quattro research GmbH	P‑30
HELM-driven Integration of Peptides into Structure-Based Drug Design and CheminformaticsConor Scully, Heptares Therapeutics	P‑32
Cheminformatics
Machine Learning Models of Hydrogen Bond Basicity Based on Anisotropy Atomic Reactivity DescriptorsChristoph Bauer, ETH Zürich	P‑34
International Chemical Identifier for Reactions (RInChI)Gerd Blanke, StructurePendium Technologies GmbH	P‑36
Characterizing Somatic Cancer Mutations in GPCRsBrandon Jeremy Bongers , Leiden University	P‑38
A Novel Approach to Assign Absolute Configuration Using Vibrational Circular DichroismLennard Böselt, ETHZ	P‑40
A Novel Search Engine and Application for Very Large Chemistry Database MiningRobert 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 DatasetsAndrew Dalke, Dalke Scientific Software	P‑46
3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug DiscoveryChris de Graaf , Heptares Therapeutics	P‑48
Analysis and inference within the molecular space: A visual approach using NAMS and multidimensional scalingAndre O. Falcao , University of Lisboa	P‑50
Reaction Classification by Reaction VectorsGian 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 AstraZenecaThierry Kogej, AstraZeneca	P‑56
Compact descriptor sets for automatic annotation of natural products in large databases by pairwise variable screeningMax Kretzschmar, Technische Universität Braunschweig	P‑58
De novo drug-candidate molecule generation with generative adversarial networksXuhan Liu , Leiden University	P‑60
The need for comprehensive reaction handling in SAVI and beyondMarc C. Nicklaus , National Cancer Institute, NIH	P‑62
Flavours in AromaticityMartin Ott, Lhasa Limited	P‑64
Smooth Molecular Surfaces with Joined Marching CubesThomas L. Sander, Idorsia Pharmaceutical Ltd.	P‑66
Chemistry Identifier Mapping to Pathway Databases using Ontologies: Expanding metabolomics analysis in WikiPathways with ChEBIDenise Nicole Smaragda Michelle Slenter , Maastricht University	P‑68
Finding answers from chemical space extremely fastAkos Tarcsay, ChemAxon	P‑70
Structural Analysis of Protein Homomers – the Quest for Perfect SymmetryInbal Tuvi-Arad, The Open University of Israel	P‑72
Wikidata and Scholia as a hub linking chemical knowledgeEgon Willighagen , Maastricht University	P‑74
PSMILES – A particle-based Molecular Structure Representation for Mesoscopic SimulationAchim Zielesny, Westphalian University of Applied Sciences	P‑76
A new, improved model to predict kinase inhibitionPieter 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