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Molecular Informatics|November 16, 2020
MetaPASS: A Web Application for Analyzing the Biological Activity Spectrum of Organic Compounds Taking into Account their BiotransformationAnastasia Rudik, Alexander Dmitriev, Alexey Lagunin, et al.
Molecular Informatics|December 10, 2019
Comprehensive Exploration of Target-specific Ligands Using a Graph Convolution Neural NetworkYu Miyazaki, Naoaki Ono, Ming Huang, et al.
Molecular Informatics|March 10, 2020
Discovery of Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2) Inhibitors by Ligand-based Virtual High Throughput ScreeningChelliah Selvam, Charlotta D Mock, Omana P Mathew, et al.
Molecular Informatics|February 21, 2020
Assessing Graph-based Deep Learning Models for Predicting Flash PointXiaoyu Sun, Nathaniel J Krakauer, Alexander Politowicz, et al.
Molecular Informatics|November 27, 2018
Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i-QSTTR Approaches: Application of 2D and Fragment Based DescriptorsKabiruddin Khan, Supratik Kar, Hans Sanderson, et al.
Molecular Informatics|January 18, 2019
Ambit-GCM: An Open-source Software Tool for Group Contribution ModellingNikolay Kochev, Vesselina Paskaleva, Ognyan Pukalov, et al.
Molecular Informatics|October 26, 2017
R-based Tool for a Pairwise Structure-activity Relationship AnalysisKyrylo Klimenko
Molecular Informatics|January 24, 2018
Classifiers and their Metrics QuantifiedJ B Brown
Molecular Informatics|June 1, 2021
Machine Learning Boosted Docking (HASTEN): An Open-source Tool To Accelerate Structure-based Virtual Screening CampaignsTuomo Kalliokoski
Molecular Informatics|March 13, 2020
In Silico Prediction of Metabolic Epoxidation for Drug-like Molecules via Machine Learning MethodsJiajing Hu, Yingchun Cai, Weihua Li, et al.
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