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Journal of Cheminformatics|October 13, 2015
Modeling enzyme-ligand binding in drug discoveryJanez Konc, Samo Lešnik, Dušanka JanežičJournal of Cheminformatics|July 12, 2016
Cheminformatics analysis of the AR agonist and antagonist datasets in PubChemMing Hao, Stephen H Bryant, Yanli WangJournal of Cheminformatics|November 20, 2015
Target enhanced 2D similarity search by using explicit biological activity annotations and profilesXiang Yu, Lewis Y Geer, Lianyi Han, et al.Journal of Cheminformatics|November 28, 2015
Accuracy enhancement in the estimation of molecular hydration free energies by implementing the intramolecular hydrogen bond effectsKee-Choo Chung, Hwangseo ParkJournal of Cheminformatics|November 1, 2017
Scoria: a Python module for manipulating 3D molecular dataPatrick Ropp, Aaron Friedman, Jacob D DurrantJournal of Cheminformatics|November 1, 2017
Molecular de-novo design through deep reinforcement learningMarcus Olivecrona, Thomas Blaschke, Ola Engkvist, et al.Journal of Cheminformatics|November 1, 2017
Deep-learning: investigating deep neural networks hyper-parameters and comparison of performance to shallow methods for modeling bioactivity dataAlexios Koutsoukas, Keith J Monaghan, Xiaoli Li, et al.Journal of Cheminformatics|November 1, 2017
QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computationsJosé R Valdés-Martiní, Yovani Marrero-Ponce, César R García-Jacas, et al.Journal of Cheminformatics|November 1, 2017
Scaffold Hunter: a comprehensive visual analytics framework for drug discoveryTill Schäfer, Nils Kriege, Lina Humbeck, et al.Journal of Cheminformatics|November 1, 2017
A possible extension to the RInChI as a means of providing machine readable process dataPhilipp-Maximilian Jacob, Tian Lan, Jonathan M Goodman, et al.Pageof 137