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