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Molecular Informatics|July 24, 2022
Critical Assessment of State-of-the-Art Ligand-Based Virtual Screening MethodsSimone Sciabola, Rubben Torella, Asako Nagata, et al.
Molecular Informatics|February 28, 2022
Discovery of Potent and Isoform-selective Histone Deacetylase Inhibitors Using Structure-based Virtual Screening and Biological EvaluationZhe Peng, Quanfeng Zhao, Xiaoyan Tian, et al.
Molecular Informatics|December 5, 2023
Predicting the bandgap and efficiency of perovskite solar cells using machine learning methodsAsad Khan, Jeevan Kandel, Hilal Tayara, et al.
Molecular Informatics|August 17, 2023
A multi-tier computational screening framework to effectively search the mutational space of SARS-CoV-2 receptor binding motif to identify mutants with enhanced ACE2 binding abilitiesSandipan Chakraborty, Chiranjeet Saha
Molecular Informatics|August 17, 2023
Development of novel ligands against SARS-CoV-2 Mpro enzyme: an in silico and in vitro StudyNavid Kaboudi, Nadine Krüger, Maryam Hamzeh-Mivehroud
Molecular Informatics|July 25, 2023
Conjugated quantitative structure-property relationship models: Prediction of kinetic characteristics linked by the Arrhenius equationDmitry Zankov, Timur Madzhidov, Igor Baskin, et al.
Molecular Informatics|January 17, 2020
The Use of the Index of Ideality of Correlation to Build Up Models for Bioconcentration FactorAlla P Toropova, Pablo R Duchowicz, Laura M Saavedra, et al.
Molecular Informatics|January 17, 2020
Effect of Structural Descriptors on the Design of Cyclin Dependent Kinase Inhibitors Using Similarity-based Molecular EvolutionKentaro Kawai, Yukiko Karuo, Atsushi Tarui, et al.
Molecular Informatics|November 25, 2020
Improvement of the Structure Generator DAECS with Respect to Structural DiversityTakahiro Inoue, Kenichi Tanaka, Masaaki Kotera, et al.
Molecular Informatics|March 13, 2020
Rapid Identification of Potential Inhibitors of SARS-CoV-2 Main Protease by Deep Docking of 1.3 Billion CompoundsAnh-Tien Ton, Francesco Gentile, Michael Hsing, et al.
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