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[ASAP] Equivariant Graph-Representation-Based Actor –Critic Reinforcement Learning for Nanoparticle Design
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00394 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 5, 2023 Category: Chemistry Authors: Jonas Elsborg and Arghya Bhowmik Source Type: research

[ASAP] S < sub > N < /sub > Ar Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00580 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 5, 2023 Category: Chemistry Authors: Yanfei Guan, Taegyo Lee, Ke Wang, Shu Yu, and J. Christopher McWilliams Source Type: research

[ASAP] A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, K < sub > p,uu < /sub >
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00150 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 2, 2023 Category: Chemistry Authors: Morgan Lawrenz, Mats Svensson, Mitsunori Kato, Karen H. Dingley, Jackson Chief Elk, Zhe Nie, Yefen Zou, Zachary Kaplan, H. Rachel Lagiakos, Hideyuki Igawa, and Eric Therrien Source Type: research

[ASAP] Umbrella Sampling Simulations of Cardiac Thin Filament Reveal Thermodynamic Consequences of Troponin I Inhibitory Peptide Mutations
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00388 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - June 1, 2023 Category: Chemistry Authors: Austin M. Cool and Steffen Lindert Source Type: research

[ASAP] Activity Models of Key GPCR Families in the Central Nervous System: A Tool for Many Purposes
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01531 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 31, 2023 Category: Chemistry Authors: Shayma El-Atawneh and Amiram Goldblum Source Type: research

[ASAP] Dissecting the Self-assembly Dynamics of Imperfect Repeats in α‑Synuclein
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00533 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 30, 2023 Category: Chemistry Authors: Fengjuan Huang, Ying Wang, Yu Zhang, Chuang Wang, Jiangfang Lian, Feng Ding, and Yunxiang Sun Source Type: research

[ASAP] CACPP: A Contrastive Learning-Based Siamese Network to Identify Anticancer Peptides Based on Sequence Only
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00297 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 30, 2023 Category: Chemistry Authors: Xuetong Yang, Junru Jin, Ruheng Wang, Zhongshen Li, Yu Wang, and Leyi Wei Source Type: research

[ASAP] SEVI Inhibits A β Amyloid Aggregation by Capping the β‑Sheet Elongation Edges
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00414 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 29, 2023 Category: Chemistry Authors: Ying Wang, Jia Xu, Fengjuan Huang, Jiajia Yan, Xinjie Fan, Yu Zou, Chuang Wang, Feng Ding, and Yunxiang Sun Source Type: research

[ASAP] < italic toggle="yes" > AREA-AFFINITY < /italic > : A Web Server for Machine Learning-Based Prediction of Protein –Protein and Antibody–Protein Antigen Binding Affinities
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01499 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 26, 2023 Category: Chemistry Authors: Yong Xiao Yang, Jin Yan Huang, Pan Wang, and Bao Ting Zhu Source Type: research

[ASAP] Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00276 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 25, 2023 Category: Chemistry Authors: Stephanie Wills, Ruben Sanchez-Garcia, Tim Dudgeon, Stephen D. Roughley, Andy Merritt, Roderick E. Hubbard, James Davidson, Frank von Delft, and Charlotte M. Deane Source Type: research

[ASAP] Predicting Regioselectivity of Cytosolic Sulfotransferase Metabolism for Drugs
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00275 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 25, 2023 Category: Chemistry Authors: Mario O ̈eren, Sylvia C. Kaempf, David J. Ponting, Peter A. Hunt, and Matthew D. Segall Source Type: research

[ASAP] Targeting SARS-CoV ‑2 Main Protease: A Successful Story Guided by an < italic toggle="yes" > In Silico < /italic > Drug Repurposing Approach
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00282 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 25, 2023 Category: Chemistry Authors: Francesca Alessandra Ambrosio, Giosue ̀ Costa, Isabella Romeo, Francesca Esposito, Mohammad Alkhatib, Romina Salpini, Valentina Svicher, Angela Corona, Paolo Malune, Enzo Tramontano, Francesca Ceccherini-Silberstein, Stefano Alcaro, and Anna Artese Source Type: research

[ASAP] A Step Forward toward Selective Activation/Inhibition of Bak, a Pro-Apoptotic Member of the Bcl ‑2 Protein Family: Discovery of New Prospective Allosteric Sites Using Molecular Dynamics
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00397 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 25, 2023 Category: Chemistry Authors: Guillem Vila-Julia ̀, Juan J. Perez, and Jaime Rubio-Martinez Source Type: research

[ASAP] Molecular Dynamics Simulation-Driven Focused Virtual Screening and Experimental Validation of Inhibitors for MTDH-SND1 Protein –Protein Interaction
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00310 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 25, 2023 Category: Chemistry Authors: Yadi Xu, Xiaoyu Guo, Dengjie Yan, Xihan Dang, Li Guo, Tao Jia, and Qiantao Wang Source Type: research

[ASAP] Identification of a Cryptic Binding Site in CRISPR-Cas9 for Targeted Inhibition
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00256 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - May 24, 2023 Category: Chemistry Authors: Niu Zhang and Zhicheng Zuo Source Type: research