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Molecular Informatics|August 7, 2021
Structural Fractal Analysis of the Active Site of Acetylcholinesterase in Complexes with Huperzine A, Galantamine, and DonepezilVeniamin Y Grigorev, Alexander N Rasdolsky, Ludmila D Grigoreva, et al.
Molecular Informatics|August 27, 2021
PrepFlow: A Toolkit for Chemical Library Preparation and Management for Virtual ScreeningMarion Sisquellas, Marco Cecchini
Molecular Informatics|May 15, 2020
Privileged Scaffold Analysis of Natural Products with Deep Learning-based Indication Prediction ModelJunyong Lai, Jianxing Hu, Yanxing Wang, et al.
Molecular Informatics|September 7, 2021
In Silico Targeting Human Multidrug Transporter ABCG2 in Breast Cancer: Database Screening, Molecular Docking, and Molecular Dynamics StudyMahmoud A A Ibrahim, Esraa A A Badr, Alaa H M Abdelrahman, et al.
Molecular Informatics|December 2, 2022
Artificial neural network models driven novel virtual screening workflow for the identification and biological evaluation of BACE1 inhibitorsKushagra Kashyap, Lalita Panigrahi, Shakil Ahmed, et al.
Molecular Informatics|January 5, 2023
French dispatch: GTM-based analysis of the Chimiothèque Nationale Chemical SpacePolina Oleneva, Yuliana Zabolotna, Dragos Horvath, et al.
Molecular Informatics|April 11, 2019
Classification of Metal Binders by Naïve Bayes Classifier on the Base of Molecular Fragment Descriptors and Ensemble ModelingVitaly Solov'ev, Aslan Tsivadze, Gilles Marcou, et al.
Molecular Informatics|September 15, 2018
HToPred: A Tool for Human Topoisomerase II Inhibitor PredictionNeha Tripathi, Naeem Shaikh, Prasad V Bharatam, et al.
Molecular Informatics|May 19, 2018
Cheminformatics in Drug Discovery, an Industrial PerspectiveHongming Chen, Thierry Kogej, Ola Engkvist
Molecular Informatics|July 25, 2018
Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric EquilibriaMarta Glavatskikh, Timur Madzhidov, Igor I Baskin, et al.
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