Journal of Cheminformatics | Home page

Journal of Cheminformatics | Home page

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1. Content type:Research article

   22 October 2019

   A visual approach for analysis and inference of molecular activity spaces

   Authors:Samina Kausar and Andre O. Falcao
2. Content type:Commentary

   14 October 2019

   A path to next-generation reproducibility in cheminformatics

   Authors:Robert D. Clark
3. Content type:Methodology

   24 September 2019

   A general approach for retrosynthetic molecular core analysis

   Authors:J. Jesús Naveja, B. Angélica Pilón-Jiménez, Jürgen Bajorath and José L. Medina-Franco
4. Content type:Research article

   18 September 2019

   Open-source QSAR models for pKa prediction using multiple machine learning approaches

   Authors:Kamel Mansouri, Neal F. Cariello, Alexandru Korotcov, Valery Tkachenko, Chris M. Grulke, Catherine S. Sprankle, David Allen, Warren M. Casey, Nicole C. Kleinstreuer and Antony J. Williams
5. Content type:Research article

   11 September 2019

   Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

   Authors:Christoph A. Bauer, Gisbert Schneider and Andreas H. Göller