SciencePapers

TUCAN: A molecular identier and descriptor applicable to the whole periodic table from hydrogen to oganesson JC Brammer, G Blanke, C Kellner, A Hoffmann, Sonja Herres-Pawlis, Ulrich Schatzschneider preprint, 2022. Science https://doi.org/10.21203/rs.3.rs-1466562/v1

Predicting biochemical and physiological effects of natural products from molecular structures using machine learning Junhyeok Jeon, Seongmo Kang, Hyun Uk Kim Natural Product Reports,38, Issue 11, 1954-1966, 2021. Drug Discovery https://doi.org/10.1039/d1np00016k

Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules William Bains, Janusz Jurand Petkowski , Zhuchang Zhan and Sara Seager Molecules.Data 7,33 2022. Science https//doi.org/10.3390/data7030033

A general procedure for rounding m/z values in low-resolution mass spectra Mikhail Khrisanfov, Andrey Samokhin Rapid Comm in Mass Spec Volume36, Issue11 2022. Science https://doi.org/10.1002/rcm.9294

Bayesian multi-model-based 13C15N-metabolic flux analysis quantifies carbon-nitrogen metabolism in mycobacteria Khushboo Borah, Martin Bey, Ye Xu, Jim Barber, Catia Costa, Jane Newcombe, Khushboo Borah, Martin Bey, Ye Xu, Jim Barber, Catia Costa, Jane Newcombe, Axel Theorell, Melanie J Bailey, Dany JV Beste, Johnjoe McFadden, Katharina Nöh bioRxiv preprint 2022. AI/ML https://doi.org/10.1101/2022.03.08.483448

Reconstruction of lossless molecular representations Umit V. Ucak, Islambek Ashyrmamatov, and Juyong Lee chemRxiv preprint 2022. AI/ML https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62273eb250b6211bf1ed8132/original/reconstruction-of-lossless-molecular-representations.pdf

Automated generation of molecular derivatives – DerGen software package Ilia Kichev, Lyuben Borislavov, AliaTadjer Science https://doi.org/10.1016/j.matpr.2022.04.628

SELFIES and the future of molecular string representations Mario Krenn , Qianxiang Ai , Senja Barthel , Nessa Carson , Angelo Frei , Nathan C. Frey , Pascal Friederich , Theophile Gaudin , Alberto Alexander Gayle , Kevin Maik Jablonka , Rafael F. Lameiro , Dominik Lemm , Alston Lo Seyed Mohamad Moosavi , Jos ́e Manuel Napoles-Duarte , AkshatKumar Nigam, Robert Pollice , Kohulan Rajan , Ulrich Schatzschneider , Philippe Schwaller Marta Skreta , Berend Smit , Felix Strieth-Kalthoff , Chong Sun , Gary Tom , Guido Falk von Rudorff , Andrew Wang , Andrew White Adamo Young , Rose Yu , and Alan Aspuru-Guzik physics.chem-ph 31 Mar 2022. Development https://arxiv.org/pdf/2204.00056.pdf

INPUT: An intelligent network pharmacology platform unique for traditional Chinese medicine Xianhai Lia, QiangTang, Fanbo Menga, Pufeng Duc, Wei Chen Comp and Struc Biotech J 20, 1345-1351. 2022. Drug Discovery https://doi.org/10.1016/j.csbj.2022.03.006