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Journal of Chemical Information and Modeling|April 21, 2015
The purchasable chemical space: a detailed pictureXavier Lucas, Björn A Grüning, Stefan Bleher, et al.Journal of Chemical Information and Modeling|June 3, 2015
ProPairs: A Data Set for Protein-Protein DockingFlorian Krull, Gerrit Korff, Nadia Elghobashi-Meinhardt, et al.Journal of Chemical Information and Modeling|June 4, 2015
Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data SetsIsidro Cortes-Ciriano, Andreas Bender, Thérèse E MalliavinJournal of Chemical Information and Modeling|August 11, 2016
Connection Map for Compounds (CMC): A Server for Combinatorial Drug Toxicity and Efficacy AnalysisLei Liu, Maria Tsompana, Yong Wang, et al.Journal of Chemical Information and Modeling|February 4, 2025
HiRXN: Hierarchical Attention-Based Representation Learning for Chemical ReactionYahui Cao, Tao Zhang, Xin Zhao, et al.Journal of Chemical Information and Modeling|February 5, 2025
Estimation of Hematocrit Volume Using Blood Glucose Concentration through Extreme Gradient Boosting Regressor Machine Learning ModelKirti Sharma, Pawan K Tiwari, S K SinhaJournal of Chemical Information and Modeling|February 2, 2025
MELD in Action: Harnessing Data to Accelerate Molecular DynamicsJokent Gaza, Emiliano Brini, Justin L MacCallum, et al.Journal of Chemical Information and Modeling|February 26, 2025
Large Model Era: Deep Learning in Osteoporosis Drug DiscoveryJunlin Xu, Xiaobo Wen, Li Sun, et al.Journal of Chemical Information and Modeling|February 26, 2025
Binding Affinity Prediction and Pesticide Screening against Phytophthora sojae Using a Heterogeneous Interaction Graph Attention Network-Based ModelYouxu Dai, Aiping Han, Huijun Ma, et al.Journal of Chemical Information and Modeling|February 7, 2025
Predicting and Explaining Yields with Machine Learning for Carboxylated Azoles and BeyondKerrin Janssen, Jonny ProppePageof 909