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Molecular Informatics|July 3, 2019
Identification of New Potent Human Uncoupling Protein 1 (UCP1) Agonists Using Virtual Screening and in vitro ApproachesHong-Yuan Lu, Nan Wang, Xiang Li, et al.Molecular Informatics|June 13, 2019
Novel Electrotopological Atomic Descriptors for the Prediction of Xenobiotic Cytochrome P450 ReactionsKazuma Kaitoh, Masaaki Kotera, Kimito FunatsuMolecular Informatics|June 6, 2019
In silico Design, Virtual Screening and Synthesis of Novel Electrolytic SolventsG Marcou, B Flamme, G Beck, et al.Molecular Informatics|April 8, 2022
Investigation of the Potential of Bile Acid Methyl Esters as Inhibitors of Aldo-keto Reductase 1C2: Insight from Molecular Docking, Virtual Screening, Experimental Assays and Molecular DynamicsMaja A Marinović, Edward T Petri, Ljubica M Grbović, et al.Molecular Informatics|October 11, 2021
Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS-CoV-2 Main ProteasePawan Kumar, Debasisa MohantyMolecular Informatics|May 10, 2019
Predicting pKa for Small Molecules on Public and In-house Datasets Using Fast Prediction Methods Combined with Data FusionTuomo Kalliokoski, Kai SinervoMolecular Informatics|November 21, 2022
A machine learning strategy with clustering under sampling of majority instances for predicting drug target interactionsTanya Liyaqat, Tanvir AhmadMolecular Informatics|April 25, 2020
PyRod Enables Rational Homology Model-based Virtual Screening Against MCHR1David Schaller, Gerhard WolberMolecular Informatics|April 30, 2020
Parallel Generative Topographic Mapping: An Efficient Approach for Big Data HandlingArkadii Lin, Igor I Baskin, Gilles Marcou, et al.Molecular Informatics|August 25, 2021
Developing a Generative Model Utilizing Self-attention Networks: Application to Materials/Drug DiscoveryMasakazu KondoPageof 102