SciencePapers

canSAR chemistry registration and standardization pipeline Daniela Dolciami, Eloy Villasclaras-Fernandez, Christos Kannas, Mirco Meniconi, Bissan Al-Lazikani, Albert A. Antolin  J Cheminform 14, 28 (2022).  Development https://doi.org/10.1186/s13321-022-00606-7

COMPARISON OF NON-LEARNED AND LEARNED MOLECULE REPRESENTATIONS FOR CATALYST DISCOVERY Qianqian Yao MS Thesis, N Dakota State U Science https://library.ndsu.edu/ir/bitstream/handle/10365/32331/Comparison%20of%20Non-Learned%20and%20Learned%20Molecule%20Representations%20for%20Catalyst%20Discovery.pdf?sequence=1

Updating the Dermal Sensitisation Thresholds using an expanded dataset and an in silico expert system Martyn L.Chiltona, Anne Marie Api, Robert S.Foster, G. FrankGerberick, MauraLavelle, Donna S.Macmillan, MihwaNa, Devin O'Brien, Catherine O'Leary-Steele, Mukesh Patel, David J.Ponting, David W.Roberts, Robert J.Safford, Rachael E.Tennant Reg Tox and Pharm (133) 105200, 2022. Science https://doi.org/10.1016/j.yrtph.2022.105200

Molecular Design Learned from the Natural Product Porphyra-334: Molecular Generation via Chemical Variational Autoencoder versus Database Mining via Similarity Search, A Comparative Study Yuki Harada, Makoto Hatakeyama, Shuichi Maeda, Qi Gao, Kenichi Koizumi, Yuki Sakamoto, Yuuki Ono, and Shinichiro Nakamura ACS Omega 2022, 7, 10, 8581–8590 AI/ML https://doi.org/10.1021/acsomega.1c06453

BioHackathon 2015: Semantics of data for life sciences and reproducible research Naohisa Goto F1000Research, 9, 136. Science https://doi.org/10.12688/F1000RESEARCH.18236.1

Acyl-CoA Identification in Mouse Liver Samples Using the In Silico CoA-Blast Tandem Mass Spectral Library U Keshet, T Kind, X Lu, S Devi, O Fiehn Anal. Chem. 2022, 94, 6, 2732–2739 Drug Discovery https://doi.org/10.1021/acs.analchem.1c03272

Naturally occurring plant-based anticancerous candidates as prospective ABCG2 inhibitors: an in silico drug discovery study MAA Ibrahim, AHM Abdelrahman, EAA Badr… Molecular Diversity, Published Online: 2022-02-28 Drug Discovery https://doi.org/10.1007/s11030-022-10389-6

ABC-Net: a divide-and-conquer based deep learning architecture for SMILES recognition from molecular images XC Zhang, JC Yi, GP Yang, CK Wu, TJ Hou, DS Cao Briefings in Bioinformatics 23, (2022) 2, bbac033. Development https://doi.org/10.1093/bib/bbac033

Chemistry-informed Macromolecule Graph Representation for Similarity Computation, Unsupervised and Supervised Learning S Mohapatra, J An, R Gómez Bombarelli 2022 Mach. Learn.: Sci. Technol. 3 015028 Science https://iopscience.iop.org/article/10.1088/2632-2153/ac545e

DrugShot: querying biomedical search terms to retrieve prioritized lists of small molecules E Kropiwnicki, A Lachmann, DJB Clarke, Z Xie… BMC Bioinformatics (2022) 23:76 Science https://doi.org/10.1186/s12859-022-04590-5