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...
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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, 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 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 Read more…
From Teletype Structure Input to a Biology and Chemistry Intelligent Knowledge Graphs: My 45 Years in CheminformaticsAwardee Dr. Rudy Potenzone|