SciencePapers

Diet- and microbiota-related metabolite, 5-aminovaleric acid betaine (5-AVAB), in health and disease Retu Haikonen, Olli Kärkkäinen, Ville Koistinen, Kati Hanhineva Trends in Endocrinology & Metabolism, 2022. Science https://doi.org/10.1016/j.tem.2022.04.004

IUPAC specification for the FAIR management of spectroscopic data in chemistry (IUPAC FAIRSpec) – guiding principles Robert M. Hanson , Damien Jeannerat , Mark Archibald , Ian J. Bruno , Stuart J. Chalk , Antony N. Davies , Robert J. Lancashire , Jeffrey Lang  and Henry S. Rzepa Pure and Applied Chemistry, vol. , no. , 2022. Science https://doi.org/10.1515/pac-2021-2009

Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports Tess Richman, Elyssa Arnold & Antony J. Williams Sci Data 9, 180 (2022). Science https://doi.org/10.1038/s41597-022-01267-9

Exploration of Ultralarge Compound Collections for Drug Discovery Wendy A. Warr, Marc C. Nicklaus, Christos A. Nicolaou, and Matthias Rarey J. Chem. Inf. Model. 2022, 62, 9, 2021–2034, 2022. Drug Discovery https://doi.org/10.1021/acs.jcim.2c00224

The Psychonauts’ Benzodiazepines; Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity Valeria Catalani, Michelle Botha , John Martin Corkery , Amira Guirguis, Alessandro Vento, Norbert Scherbaum, and Fabrizio Schifano Pharmaceuticals 2021,14,720, 2021. Drug Discovery https://doi.org/ 10.3390/ph14080720

Insight into the biotechnology potential of Alicyclobacillus tolerans from whole genome sequence analysis and genome-scale metabolic network modeling Enuh Blaise Mangaa, Belma Nural Yaman, Pınar Aytar Celikac J Microbiological Methods pre-proof, 2022. Science https://doi.org/10.1016/j.mimet.2022.106459

Machine Learning guided early drug discovery of small molecules Nikhil Pillai, Aparajita Dasgupt, Sirimas Sudsakorn, Jennifer Fretlan, Panteleimon D.Mavroudis Drug Discovery Today,2022. AI/ML https://doi.org/10.1016/j.drudis.2022.03.017

MolGenSurvey: A Systematic Survey in Machine Learning Models for Molecule Design Yuanqi Du, Tianfan Fu, Jimeng Sun, Shengchao Liu JOURNAL OF LATEX CLASS FILES, VOL. 14, NO. 8, AUGUST 2015. AI/ML https://scholar.google.com/scholar_url?url=https://arxiv.org/pdf/2203.14500&hl=en&sa=X&d=11912729450092978116&ei=5mRHYo7GL5GJmwH9jKuIDA&scisig=AAGBfm2A2bPRrJ3sTNGpuKj9ix3SdzmTHg&oi=scholaralrt&hist=XkF1yqEAAAAJ:14262565674548175021:AAGBfm0uWO8vxmHzWni4rLbVw6MFcfqxLg&html=&pos=1&folt=cit&fols=

OntoPESScan: An Ontology for the Exploration of Potential Energy Surfaces Angiras Menon, Laura Pascazio, Daniel Nurkowski, Feroz Farazi, Sebastian Mosbach, Jethro Akroyd, Markus Kraft Cambridge Centre for Comp Chem Eng preprint, 2022. Science https://como.ceb.cam.ac.uk/media/preprints/c4e_am2145_preprint_294.pdf

Molecular Sonification for Molecule to Music Information Transfer. Babak Mahjour, Jordan Bench, Rui Zhang, Jared Frazier, Tim Cernak preprint, 2022. Science https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/6236172dd75627dbfb1e0c92/original/molecular-sonification-for-molecule-to-music-information-transfer.pdf