SciencePapers

A review of molecular representation in the age of machine learning DS Wigh, JM Goodman, AA Lapkin Wiley Interdisciplinary Reviews: Computational …, 2022 Development https://doi.org/10.1002/wcms.1603

High structure of EmrE reveals the mechanism of proton-coupled substrate transport AA Shcherbakov, PJ Spreacker, AJ Dregni, Katherine A. Henzler-Wildman, https://doi.org/10.1038/s41467-022-28556-6 Mei Hong Nat Commun 13, 991 (2022). Science https://doi.org/10.1038/s41467-022-28556-6

ChemicalX: A Deep Learning Library for Drug Pair Scoring B Rozemberczki, CT Hoyt, A Gogleva, P Grabowski… arXiv preprint arXiv …, 2022 Drug Discovery https://doi.org/10.48550/arXiv.2202.05240

Data Programs at NBS/NIST: 1901–2021 HG Semerjian, DR Burgess Jf Phys Chem Ref Data 51, 011501 (2022) Science https://doi.org/10.1063/5.0084230

Exploring Toxins for Hunting SARS-CoV-2 Main Protease Inhibitors: Molecular Docking, Molecular Dynamics, Pharmacokinetic Properties, and Reactome Study MAA Ibrahim, AHM Abdelrahman, LA Jaragh Alhadad… Pharmaceuticals (Basel). 2022 Jan 27;15(2):153. Science https://doi.org/10.3390/ph15020153

Transformative choices towards a sustainable academic publishing system M Kayal, J Ballard, E Kayal  Ideas in Ecology and Evolution 14 (2021). Science https://doi.org/10.24908/iee.2021.14.3.f

Enabling Agile Clinical and Translational Data Warehousing: Platform Development and Evaluation Helmut Spengler, Claudia Lang, Tanmaya Mahapatra, Ingrid Gatz, Klaus A Kuhn, Fabian Prasser JMIR Med Inform. 2020 Jul; 8(7): e15918. http://dx.doi.org/10.2196%2F15918

The ReIMAGINE Multimodal Warehouse: Using Artificial Intelligence for Accurate Risk Stratification of Prostate Cancer Aida Santaolalla, Tim Hulsen, Jenson Davis, Hashim U. Ahmed, Caroline M. Moore, Shonit Punwani, Gert Attard, Neil McCartan, Mark Emberton, Anthony Coolen, Mieke Van Hemelrijck J Alzheimers Dis. 2020; 74(1): 213–225. https://dx.doi.org/10.3389%2Ffrai.2021.769582

A Systems Biology Workflow to Support the Diagnosis of Pyrimidine and Urea Cycle Disorders DN Slenter, IMGM Hemel, CT Evelo, J Bierau… medRxiv, 2022 Drug Discovery https://doi.org/10.1101/2022.01.31.21265847

Analysing a billion reactions with the RInChI Jonathan M. Goodman , Gerd Blanke  and Hans Kraut Pure and Applied Chemistry, vol. , no. , 2022. Science https://doi.org/10.1515/pac-2021-2008