Comparison and Analysis of Molecular Patterns on the Example of SMARTSSchmidt, Robert Anisotropic Atom Reactivity Descriptors for the Prediction of Liver Metabolism, Ames Toxicity and Hydrogen BondingGöller, Andreas Hans Exploring 3D Molecular Shape Using Spectral GeometrySeddon, Matthew Creating Atom-to-Atom Mapping in Chemical Reaction Using Machine Learning MethodsMadzhidov, Timur
Strategies for Assembling an Annotated Library for Phenotypic ScreeningWillems, Henriette Targeting of the Disease Related Proteome by Small Moleculesvon Korff, Modest Gearing Transcriptomics Towards High-Throughput Screening: Compound Shortlisting from Gene Expression Using in silico InformationAniceto, Natalia Discrimination of G–protein Coupled Receptors and their Conformational States Using Intramolecular InteractionKoensgen, Florian
Hit Dexter 2.0: Machine Learning for Triaging Hits from Biochemical AssaysKirchmair, Johannes Recent Advances in Chemical and Biological Search Systems: Evolution vs. RevolutionSayle, Roger Advancing Automated Synthesis Via Reaction Data Mining and ReuseNicolaou, Christos Revealing Important Molecular Fragments in Drug Discovery Using Time Trend AnalysesZdrazil, Barbara
Selectivity Determining Features in Proteins with Conserved Binding Sites – A Case Study Using N-myristoyltransferase as Model SystemBrenk, Ruth Active Search for Computer-Aided Drug DesignOatley, Steven Andrew Conformational sampling of macrocycles in both the solid- and solution-statesHawkins, Paul Automated Fragment Evolution (FrEvolAted) Applied to Fragments Bound to NUDT21Rachman, Moira Michelle
In The Need of Bias Control: Evaluation of Chemical Data for Machine Learning Methods in Structure-Based Virtual ScreeningSieg, Jochen An Exhaustive Assessment of Computer-Based Drug Discovery Methods by High-Throughput Screening DataKoch, Oliver Lessons Learned in Benchmarking Virtual Screening for PolypharmacologyLenselink, E. B. Assisting Site-directed Mutagenesis in silico to Optimize Ligand-BindingGutierrez Read more…
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 DataLandrum, Greg|Rotonde Machine Learning of Partial Charges From QM Calculations and the Application in Fixed-Charge Force Fields and CheminformaticsRiniker, Sereina |Rotonde Artificial Intelligence for Predicting Read more…
Synthetically Accessible Virtual Inventory (SAVI) – Reaction Generation and Handling at the One-Billion Compounds ScalePatel, Hitesh Jayantilal |Rotonde Fast Molecular Searching Tools and Their Extension at GSKPogany, Peter|Rotonde Analysis of the ToxCast & Tox21 Compound Set Using Regulator-derived GHS Toxicity Annotations and in silico-derived Protein-target DescriptorsAllen, Chad Henry George|Rotonde
From Teletype Structure Input to a Biology and Chemistry Intelligent Knowledge Graphs: My 45 Years in CheminformaticsAwardee Dr. Rudy Potenzone|