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Molecular Informatics|April 14, 2020
From SAR Diagnostics to Compound Design: Development Chronology of the Compound Optimization Monitor (COMO) MethodDimitar Yonchev, Martin Vogt, Jürgen BajorathMolecular Informatics|March 10, 2023
Identification of a PD1/PD-L1 inhibitor by structure-based pharmacophore modelling, virtual screening, molecular docking and biological evaluationAnju Choorakottayil Pushkaran, Kumaran K, Ann Maria T, et al.Molecular Informatics|March 9, 2023
Overproduce and select, or determine optimal molecular descriptor subset via configuration space optimization? Application to the prediction of ecotoxicological endpointsLuis A García-González, Yovani Marrero-Ponce, Carlos A Brizuela, et al.Molecular Informatics|February 15, 2026
Therapeutic Potential of Amyloid-β Interactors in Rapidly Progressive Alzheimer's Disease-An In Silico StudySania Saeed, Shahrukh Khan, Aneeqa Noor, et al.Molecular Informatics|January 8, 2026
Transformer Learning in Sequence-Based Drug Design Depends on Compound Memorization and Similarity of Sequence-Compound PairsJürgen BajorathMolecular Informatics|May 5, 2020
A Chemographic Audit of anti-Coronavirus Structure-activity Information from Public Databases (ChEMBL)Dragos Horvath, Alexey Orlov, Dmitry I Osolodkin, et al.Molecular Informatics|March 24, 2023
Comparison of deep learning models with simple method to assess the problem of antimicrobial peptides predictionM Y Lobanov, M V Slizen, N V Dovidchenko, et al.Molecular Informatics|December 10, 2025
Structure-Activity Relationships and Design of Focused Libraries Tailored for Staphylococcus Aureus InhibitionAlberto Marbán-González, José L Medina-FrancoMolecular Informatics|August 5, 2020
Insights on 3D Structures of Potential Drug-targeting Proteins of SARS-CoV-2: Application of Cavity Search and Molecular DockingMariana S Fernandes, Francielly S da Silva, Ana Carolina S G Freitas, et al.Molecular Informatics|July 30, 2020
In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus RankingClaudio N Cavasotto, Juan I Di FilippoPageof 101