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Molecular Diversity|July 3, 2025
IUPAC-GPT: an IUPAC-based large-scale molecular pre-trained model for property prediction and molecule generationJiashun Mao, Tang Sui, Kwang-Hwi Cho, et al.Proceedings of the National Academy of Sciences of the United States of America|February 5, 2013
A generalized G-SFED continuum solvation free energy calculation modelSehan Lee, Kwang-Hwi Cho, Young-Mook Kang, et al.Scientific Reports|June 24, 2023
AiKPro: deep learning model for kinome-wide bioactivity profiling using structure-based sequence alignments and molecular 3D conformer ensemble descriptorsHyejin Park, Sujeong Hong, Myeonghun Lee, et al.Plos One|May 26, 2012
Twelve positions in a β-lactamase that can expand its substrate spectrum with a single amino acid substitutionHyojeong Yi, Kwang-Hwi Cho, Yun Sung Cho, et al.JACS Au|August 1, 2025
Tunable Emission Properties of Indolizine-Based Aggregation-Induced Emission Luminogens for White-Light EmissionTaegwan Kim, Eunbee Baek, Hyunsoo Kim, et al.Drug Metabolism and Pharmacokinetics|August 22, 2015
Computational classification models for predicting the interaction of compounds with hepatic organic ion importersHwan You, Kyungro Lee, Sangwon Lee, et al.Journal of Chemical Information and Modeling|December 8, 2010
Calculation of the solvation free energy of neutral and ionic molecules in diverse solventsSehan Lee, Kwang-Hwi Cho, Chang Joon Lee, et al.Journal of Chemical Information and Modeling|June 27, 2023
Transformer-Based Molecular Generative Model for Antiviral Drug DesignJiashun Mao, Jianmin Wang, Amir Zeb, et al.Journal of Chemical Information and Modeling|June 24, 2009
EaMEAD: Activation energy prediction of cytochrome P450 mediated metabolism with effective atomic descriptorsDoo Nam Kim, Kwang-Hwi Cho, Won Seok Oh, et al.Journal of Chemical Information and Modeling|April 17, 2008
Regioselectivity prediction of CYP1A2-mediated phase I metabolismJihoon Jung, Nam Doo Kim, Su Yeon Kim, et al.Pageof 4