Journal of Chemical Information and Modeling This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

[ASAP] RxnScribe: A Sequence Generation Model for Reaction Diagram Parsing
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00439 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 27, 2023 Category: Chemistry Authors: Yujie Qian, Jiang Guo, Zhengkai Tu, Connor W. Coley, and Regina Barzilay Source Type: research

[ASAP] Chemical Library Space: Definition and DNA-Encoded Library Comparison Study Case
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00520 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 27, 2023 Category: Chemistry Authors: Regina Pikalyova, Yuliana Zabolotna, Dragos Horvath, Gilles Marcou, and Alexandre Varnek Source Type: research

[ASAP] Transformer-Based Molecular Generative Model for Antiviral Drug Design
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00536 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 27, 2023 Category: Chemistry Authors: Jiashun Mao, Jianmin Wang, Amir Zeb, Kwang-Hwi Cho, Haiyan Jin, Jongwan Kim, Onju Lee, Yunyun Wang, and Kyoung Tai No Source Type: research

[ASAP] Extended Ensemble Molecular Dynamics Study of Ammonia –Cellulose I Complex Crystal Models: Free-Energy Landscape and Atomistic Pictures of Ammonia Diffusion in the Crystalline Phase
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00106 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 27, 2023 Category: Chemistry Authors: Toshifumi Yui, Takuya Uto, and Kotaro Noda Source Type: research

[ASAP] MolBook UNIPI Create, Manage, Analyze, and Share Your Chemical Data for Free
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00278 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 26, 2023 Category: Chemistry Authors: Salvatore Galati, Miriana Di Stefano, Marco Macchia, Giulio Poli, and Tiziano Tuccinardi Source Type: research

[ASAP] Molecular Insights on the Conformational Transitions and Activity Regulation of the c ‑Met Kinase Induced by Ligand Binding
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00429 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 26, 2023 Category: Chemistry Authors: Zhenhao Liu, Kuan Liang, Wenlang Liu, Tao Jiang, Rui Zhou, Mojie Duan, and Zheng Zheng Source Type: research

[ASAP] Discovery of a Novel DCAF1 Ligand Using a Drug –Target Interaction Prediction Model: Generalizing Machine Learning to New Drug Targets
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00082 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 23, 2023 Category: Chemistry Authors: Serah W. Kimani, Julie Owen, Stuart R. Green, Fengling Li, Yanjun Li, Aiping Dong, Peter J. Brown, Suzanne Ackloo, David Kuter, Cindy Yang, Miranda MacAskill, Stephen Scott MacKinnon, Cheryl H. Arrowsmith, Matthieu Schapira, Vijay Shahani, and Levon Halab Source Type: research

[ASAP] Correction to “Interaction Patterns of Pyrazolopyrimidines with Receptor Proteins”
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00872 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 22, 2023 Category: Chemistry Authors: Meenakshi Verma, Laxmikant Trivedi, and Prema G Vasudev Source Type: research

[ASAP] De Novo Design of Molecules with Multiaction Potential from Differential Gene Expression using Variational Autoencoder
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00355 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 22, 2023 Category: Chemistry Authors: Nutaya Pravalphruekul, Maytus Piriyajitakonkij, Phond Phunchongharn, and Supanida Piyayotai Source Type: research

[ASAP] Molecular Assays Simulator to Unravel Predictors Hacking in Goal-Directed Molecular Generations
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00195 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 22, 2023 Category: Chemistry Authors: Philippe Gendreau, Joseph-Andre ́ Turk, Nicolas Drizard, Vinicius Barros Ribeiro da Silva, Clarisse Descamps, and Yann Gaston-Mathé Source Type: research

[ASAP] LS-MolGen: Ligand-and-Structure Dual-Driven Deep Reinforcement Learning for Target-Specific Molecular Generation Improves Binding Affinity and Novelty
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00587 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 21, 2023 Category: Chemistry Authors: Song Li, Chao Hu, Song Ke, Chenxing Yang, Jun Chen, Yi Xiong, Hao Liu, and Liang Hong Source Type: research

[ASAP] Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00597 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 20, 2023 Category: Chemistry Authors: Miguel Gallegos and A ́ngel Martín Pendás Source Type: research

[ASAP] Comparative Performance of Computer Simulation Models of Intrinsically Disordered Proteins at Different Levels of Coarse-Graining
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00113 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 20, 2023 Category: Chemistry Authors: Eric Fagerberg and Marie Skepo ̈ Source Type: research

[ASAP] Characterizing Uncertainty in Machine Learning for Chemistry
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00373 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 20, 2023 Category: Chemistry Authors: Esther Heid, Charles J. McGill, Florence H. Vermeire, and William H. Green Source Type: research

[ASAP] Prediction of Sites of Metabolism of CYP3A4 Substrates Utilizing Docking-Derived Geometric Features
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00549 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 19, 2023 Category: Chemistry Authors: Yanjun Feng, Changda Gong, Jieyu Zhu, Guixia Liu, Yun Tang, and Weihua Li Source Type: research