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Molecular Informatics|June 20, 2017
Ensemble Architecture for Prediction of Enzyme-ligand Binding Residues Using Evolutionary InformationPriyadarshini P Pai, Rohit Kadam Dattatreya, Sukanta Mondal
Molecular Informatics|August 31, 2016
Hierarchical Analysis of Bioactive Matched Molecular Pairs, Encoded Chemical Transformations, and Associated SubstructuresYe Hu, Jürgen Bajorath
Molecular Informatics|July 9, 2011
Hybrid Steered Molecular Dynamics-Docking: An Efficient Solution to the Problem of Ranking Inhibitor Affinities Against a Flexible Drug TargetKatie L Whalen, Kevin M Chang, M Ashley Spies
Molecular Informatics|December 22, 2016
Identification of CLK1 Inhibitors by a Fragment-linking Based Virtual ScreeningAnne Walter, Apirat Chaikuad, Nadège Loaëc, et al.
Molecular Informatics|September 26, 2014
Drug-Like Protein-Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical BiologyBruno O Villoutreix, Melaine A Kuenemann, Jean-Luc Poyet, et al.
Molecular Informatics|November 20, 2015
Incorporating Virtual Reactions into a Logic-based Ligand-based Virtual Screening Method to Discover New LeadsChristopher R Reynolds, Stephen H Muggleton, Michael J E Sternberg
Molecular Informatics|January 14, 2020
An Electronic-structure Informatics Study on the Toxicity of Alkylphenols to Tetrahymena pyriformisManabu Sugimoto, Algafari Bakti Manggara, Kazuki Yoshida, et al.
Molecular Informatics|November 9, 2020
Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric LearningDaiki Koge, Naoaki Ono, Ming Huang, et al.
Molecular Informatics|September 4, 2020
Prediction of Promiscuity Cliffs Using Machine LearningThomas Blaschke, Christian Feldmann, Jürgen Bajorath
Molecular Informatics|November 23, 2020
ChemBoost: A Chemical Language Based Approach for Protein - Ligand Binding Affinity PredictionRıza Özçelik, Hakime Öztürk, Arzucan Özgür, et al.
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