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Journal of Chemical Information and Modeling
Published by American Chemical Society.
ISSN 1549-9596 / 1549-960X / 0095-2338
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Aims & scope
Journal of Chemical Information and Modeling publishes peer-reviewed research. Manuscripts pass a technical check and a scope check by the handling editor before going to independent reviewers.
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Recently published
QRxVision: Multimodal
QR Encoding and Computer Vision
for Domain-Specific Drug Discovery
DOI 10.1021/acs.jcim.6c01321 Mithony Keng, Kenneth M. Merz · 2026
C-MAGE: Automated Extraction and Organization
Engine for Molecular Representations in Chemical Documents
DOI 10.1021/acs.jcim.6c02975 Alexander Taylor, Jeehyun Hwang, Mihir Surve, Wei Wang, Olaf Wiest · 2026
LESS-PseU: A Language
Model-Enhanced Semistacking
Framework for RNA Pseudouridine Site Prediction
DOI 10.1021/acs.jcim.6c02817 Hao Yang, Zhiwei Cheng, Sisi He, Yong Zhang, Xiaolei Zhu · 2026
Antimicrobial Peptide Databases and Prediction Tools:
Toward a Standard Evaluation Framework
DOI 10.1021/acs.jcim.6c02141 Alejandro Cisterna-García, Álvaro M. González-López, Aspasia Vozi, María A. Esteban, Adrian Egli, Catherine Jutzeler, Jose Palma, Álvaro Sánchez-Ferrer, Juan A. Botía · 2026
Benchmarking and
Experimental Validation of Machine
Learning Strategies for Enzyme Engineering
DOI 10.1021/acs.jcim.6c01200 Zishuo Zeng, Jiao Jin, Rufang Xu, Yuzhen Wu, Xiaozhou Luo · 2026
Modeling the Soil
Dissipation Kinetics of Small Molecules
DOI 10.1021/acs.jcim.6c01812 Vincent-Alexander Scholz, Richard Marchese Robinson, Sevil Payvandi, Steffen Hirte, Timothy J.C. O’Riordan, Johannes Kirchmair · 2026
Evaluating Drug–Drug
Interactions by Constructing
Advanced Machine Learning Models of ABC Transporter Inhibitors
DOI 10.1021/acs.jcim.6c02847 Sean R. Carey, Xia Wen, Nada J. Daood, Elena Chung, Jacqueline B. Tiley, Lauren M. Aleksunes, Hao Zhu · 2026
DBNAMP: A Chemically
Curated Database of Noncanonical
Antimicrobial Peptides with Standardized Molecular Representations
DOI 10.1021/acs.jcim.6c02717 Tian Liang, Bai Li, Xiaokun Hong, Lin Yang, Jinyu Li · 2026
Modulating Transthyretin
Fibril Stability with D-Retro-Inverso
Peptides
DOI 10.1021/acs.jcim.6c02525 Lucy M. Coleman, Ulrich H. E. Hansmann · 2026
Sustainable Design of Deep Eutectic Solvent Viscosity:
A Structure–Property Machine Learning Framework with Structure-Disjoint
Validation
DOI 10.1021/acs.jcim.6c01153 María A. Escobedo-Monge, Pedro A. Marcos, Alfredo Bol-Arreba, Mert Atilhan, Santiago Aparicio · 2026
Geometry-Aware
Molecular Representation Learning for
Approximating NORMAN-Predicted Retention Time Indices in Nontargeted
Screening
DOI 10.1021/acs.jcim.6c02699 Hui Wang, Shifa Zhong, Bin Dong, Zuxin Xu · 2026
Design Trade-Offs
between Target Binding and Self-Association
Revealed by
<i>De Novo</i>
SARS-CoV-2 Binders
DOI 10.1021/acs.jcim.6c02394 Lourdes Carcelén, Daniel Peñas-Utrilla, Diego S. Ferrero, Cristina Ferrer-Orta, Marta Nadal, Francesco Colizzi, Juana C. Muñoz, Marta Taulés, Núria Verdaguer, Enrique Marcos · 2026
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