Presentations

From Teletype Structure Input to a Biology and Chemistry Intelligent Knowledge Graphs: My 45 Years in Cheminformatics
Awardee Dr. Rudy Potenzone|

Synthetically Accessible Virtual Inventory (SAVI) – Reaction Generation and Handling at the One-Billion Compounds Scale
Patel, Hitesh Jayantilal |Rotonde

Fast Molecular Searching Tools and Their Extension at GSK
Pogany, Peter|Rotonde

Analysis of the ToxCast & Tox21 Compound Set Using Regulator-derived GHS Toxicity Annotations and in silico-derived Protein-target Descriptors
Allen, Chad Henry George|Rotonde

How Do You Build and Validate 1500 Models and What Can You Learn from Them? An Automated and Reproducible System for Building Predictive Models for Bioassay Data
Landrum, Greg|Rotonde

Machine Learning of Partial Charges From QM Calculations and the Application in Fixed-Charge Force Fields and Cheminformatics
Riniker, Sereina |Rotonde

Artificial Intelligence for Predicting Molecular Electrostatic Potentials (ESPs): A Step Towards Developing ESP-guided Knowledge-based Scoring Functions
Rathi, Prakash Chandra|Rotonde

Next-Generation MD-QSAR Models of Dynamic Kinase-Inhibitor Interactions Based on Machine Learning and Molecular Dynamics
Fourches, Denis |Rotonde

Automated Selectivity Inversion of Kinase Inhibitors
Fulle, Simone |Rotonde

Multivariate Regression with Left-censored Data – Efficient Use of Incompletely Measured Bioactivity Data for Predictive Modelling
Baumann, Knut |Rotonde

In The Need of Bias Control: Evaluation of Chemical Data for Machine Learning Methods in Structure-Based Virtual Screening
Sieg, Jochen

An Exhaustive Assessment of Computer-Based Drug Discovery Methods by High-Throughput Screening Data
Koch, Oliver

Lessons Learned in Benchmarking Virtual Screening for Polypharmacology
Lenselink, E. B. 

Assisting Site-directed Mutagenesis in silico to Optimize Ligand-Binding
Gutierrez de Teran, Hugo

Structural Analysis of Chemokine Receptor-Ligand Interactions for Computational Modelling Integration in Drug Design
Arimont, Marta 

Generation of Structure-based Pharmacophore Models in Protein Binding Sites Obtained from Molecular Dynamics Simulations: Application to Understanding Kd of Hsp90 Ligands
Langer, Thierry 

How Significant are Unusual Intermolecular Interactions?
Kuhn, Bernd

Interaction Pattern Analysis – What are we Missing?
Nass, Alexandra

Hydrogen Bonds as Determinants of Structural Stability
Majewski, Maciej

Selectivity Determining Features in Proteins with Conserved Binding Sites - A Case Study Using N-myristoyltransferase as Model System
Brenk, Ruth 

Active Search for Computer-Aided Drug Design
Oatley, Steven Andrew

Conformational sampling of macrocycles in both the solid- and solution-states
Hawkins, Paul 

Automated Fragment Evolution (FrEvolAted) Applied to Fragments Bound to NUDT21
Rachman, Moira Michelle

Hit Dexter 2.0: Machine Learning for Triaging Hits from Biochemical Assays
Kirchmair, Johannes 

Recent Advances in Chemical and Biological Search Systems: Evolution vs. Revolution
Sayle, Roger 

Advancing Automated Synthesis Via Reaction Data Mining and Reuse
Nicolaou, Christos

Revealing Important Molecular Fragments in Drug Discovery Using Time Trend Analyses
Zdrazil, Barbara 

Strategies for Assembling an Annotated Library for Phenotypic Screening
Willems, Henriette 

Targeting of the Disease Related Proteome by Small Molecules
von Korff, Modest

Gearing Transcriptomics Towards High-Throughput Screening: Compound Shortlisting from Gene Expression Using in silico Information
Aniceto, Natalia

Discrimination of G–protein Coupled Receptors and their Conformational States Using Intramolecular Interaction
Koensgen, Florian

Comparison and Analysis of Molecular Patterns on the Example of SMARTS
Schmidt, Robert

Anisotropic Atom Reactivity Descriptors for the Prediction of Liver Metabolism, Ames Toxicity and Hydrogen Bonding
Göller, Andreas Hans 

Exploring 3D Molecular Shape Using Spectral Geometry
Seddon, Matthew

Creating Atom-to-Atom Mapping in Chemical Reaction Using Machine Learning Methods
Madzhidov, Timur