PaperType: AI/ML

Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network T Nikolaienko, O Gurbych, M Druchok
J Comp Chem 43, (2022) 10, 728-739.
https://doi.org/10.1002/jcc.26831

Compound–protein interaction prediction by deep learning: Databases, descriptors and models Bing-Xue Du, Yuan Qina, Yan-Feng Jiang, Yi Xu, Siu-Ming Yiu, Hui Yu, Jian-Yu Shi
Drug Discovery Today, 2022
https://doi.org/10.1016/j.drudis.2022.02.023

The LOTUS initiative for open knowledge management in natural products research Adriano Rutz, Maria Sorokina, Jakub Galgonek, Daniel Mietchen, Egon Willighagen, Arnaud Gaudry, James G Graham, Ralf Stephan, Roderic Page, Jiří Vondrášek, Christoph Steinbeck, Guido F Pauli, Jean-Luc Wolfender, Jonathan Bisson Is a corresponding author , Pierre-Marie Allard
research eLife 11:e70780 (2022).https://doi.org/10.7554/eLife.70780
https://doi.org/10.7554/eLife.70780

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
https://doi.org/10.1021/acsomega.1c06453

Automated generation of molecular derivatives – DerGen software package Ilia Kichev, Lyuben Borislavov, AliaTadjer

https://doi.org/10.1016/j.matpr.2022.04.628

Machine Learning guided early drug discovery of small molecules Nikhil Pillai, Aparajita Dasgupt, Sirimas Sudsakorn, Jennifer Fretlan, Panteleimon D.Mavroudis
Drug Discovery Today,2022.
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.
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=

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.
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.
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62273eb250b6211bf1ed8132/original/reconstruction-of-lossless-molecular-representations.pdf