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SLAS Discovery : Advancing Life Sciences R & D|February 5, 2024
The openOCHEM consensus model is the best-performing open-source predictive model in the First EUOS/SLAS joint compound solubility challengeAndrea Hunklinger, Peter Hartog, Martin Šícho, et al.Scientific Data|May 7, 2026
SangsterLogP - the largest publicly available dataset of logP valuesThalita Cirino, Giulia Caron, Giuseppe Ermondi, et al.Journal of Chemical Information and Modeling|January 31, 2025
Investigations into the Efficiency of Computer-Aided Synthesis PlanningPeter B R Hartog, Annie M Westerlund, Igor V Tetko, et al.Journal of Chemical Information and Computer Sciences|March 30, 2001
Internet software for the calculation of the lipophilicity and aqueous solubility of chemical compoundsI V Tetko, V Y Tanchuk, T N Kasheva, et al.Journal of Chemical Information and Modeling|May 24, 2011
A comparison of different QSAR approaches to modeling CYP450 1A2 inhibitionSergii Novotarskyi, Iurii Sushko, Robert Körner, et al.Computers and Biomedical Research, an International Journal|December 9, 1998
Computer assisted neurophysiology by a distributed Java programL Jeandenans, M Gautero, F Grize, et al.Journal of Cheminformatics|March 27, 2025
Publishing neural networks in drug discovery might compromise training data privacyFabian P Krüger, Johan Östman, Lewis Mervin, et al.International Journal of Molecular Sciences|February 15, 2022
More Is Not Always Better: Local Models Provide Accurate Predictions of Spectral Properties of PorphyrinsAleksey I Rusanov, Olga A Dmitrieva, Nugzar Zh Mamardashvili, et al.Journal of Chemical Information and Computer Sciences|December 26, 2001
Estimation of aqueous solubility of chemical compounds using E-state indicesI V Tetko, V Y Tanchuk, T N Kasheva, et al.Molecular Informatics|July 29, 2016
BIGCHEM: Challenges and Opportunities for Big Data Analysis in ChemistryIgor V Tetko, Ola Engkvist, Uwe Koch, et al.Pageof 15