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Molecular Informatics|April 8, 2022
DeepBBBP: High Accuracy Blood-brain-barrier Permeability Prediction with a Mixed Deep Learning ModelSheryl Cherian Parakkal, Riya Datta, Dibyendu Das
Molecular Informatics|August 25, 2020
Ligand-based Activity Cliff Prediction Models with Applicability DomainShunsuke Tamura, Tomoyuki Miyao, Kimito Funatsu
Molecular Informatics|July 18, 2025
Network Analysis of the Organic Chemistry in Patents, Literature, and Pharmaceutical IndustryEmma Svensson, Emma Granqvist, Tomas Bastys, et al.
Molecular Informatics|June 25, 2025
Drug Search and Design Considering Cell Specificity of Chemically Induced Gene Expression Profiles for Disease-Associated TissuesChikashige Yamanaka, Michio Iwata, Kazuma Kaitoh, et al.
Molecular Informatics|July 8, 2024
Cumulative phylogenetic, sequence and structural analysis of Insulin superfamily proteins provide unique structure-function insightsShrilakshmi Sheshagiri Rao, Shankar V Kundapura, Debayan Dey, et al.
Molecular Informatics|October 15, 2024
ERL-ProLiGraph: Enhanced representation learning on protein-ligand graph structured data for binding affinity predictionGloria Geine Paendong, Soualihou Ngnamsie Njimbouom, Candra Zonyfar, et al.
Molecular Informatics|March 20, 2025
Modeling Carbon BasicityRobert Fraczkiewicz, Marvin Waldman
Molecular Informatics|June 12, 2024
Virtual screening of natural products to enhance melanogenosisColin Bournez, José-Manuel Gally, Samia Aci-Sèche, et al.
Molecular Informatics|July 12, 2024
Updating and profiling the natural product-likeness of Latin American compound librariesAlejandro Gómez-García, Ann-Kathrin Prinz, Daniel A Acuña Jiménez, et al.
Molecular Informatics|December 27, 2023
Kinetic solubility: Experimental and machine-learning modeling perspectivesShamkhal Baybekov, Pierre Llompart, Gilles Marcou, et al.
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