Arvid Berg

TL;DR: This paper highlights the continued efforts to provide a community driven, open source cheminformatics library, and shows that such collaborative projects can thrive over extended periods of time, resulting in a high-quality and performant library.

TL;DR: Developed as a Rich Client based on Eclipse, Bioclipse 2 leverages on today's powerful desktop computers for providing a responsive user interface, but also takes full advantage of the Web and networked services for more demanding calculations or retrieved data.

TL;DR: Large-scale models to predict water–octanol distribution coefficient (logD) for chemical compounds, aiding drug discovery projects, are developed using ACD/logD data for 1.6 million compounds from the ChEMBL database.

TL;DR: A methodology that uses Conformal Prediction for predicting off-target interactions, with models trained on data from 31 targets in the ExCAPE-DB dataset selected for their utility in broad early hazard assessment is described.

TL;DR: How the InChI library is used in the Bioclipse workbench and the Chemistry Development Kit (CDK) cheminformatics library is described, showing that the functionality easily accessible by Java software, such as in the CDK.