Papers Citing InChI and Using Various AI/ML Applications
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.
DOI: https://doi.org/10.1101/2022.03.08.483448
Umit V. Ucak, Islambek Ashyrmamatov, and Juyong Lee
chemRxiv preprint 2022.
DOI: https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/62273eb250b6211bf1ed8132/original/reconstruction-of-lossless-molecular-representations.pdf
Machine Learning guided early drug discovery of small molecules
Nikhil Pillai, Aparajita Dasgupt, Sirimas Sudsakorn, Jennifer Fretlan, Panteleimon D.Mavroudis
Drug Discovery Today,2022.
DOI: https://doi.org/10.1016/j.drudis.2022.03.017
Nikhil Pillai, Aparajita Dasgupt, Sirimas Sudsakorn, Jennifer Fretlan, Panteleimon D.Mavroudis
Drug Discovery Today,2022.
DOI: 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.
DOI: 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=
Yuanqi Du, Tianfan Fu, Jimeng Sun, Shengchao Liu
JOURNAL OF LATEX CLASS FILES, VOL. 14, NO. 8, AUGUST 2015.
DOI: 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=
Automated generation of molecular derivatives – DerGen software package
Ilia Kichev, Lyuben Borislavov, AliaTadjer
DOI: https://doi.org/10.1016/j.matpr.2022.04.628
Ilia Kichev, Lyuben Borislavov, AliaTadjer
DOI: https://doi.org/10.1016/j.matpr.2022.04.628
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.
DOI: https://doi.org/10.1002/jcc.26831
T Nikolaienko, O Gurbych, M Druchok
J Comp Chem 43, (2022) 10, 728-739.
DOI: 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
DOI: https://doi.org/10.1016/j.drudis.2022.02.023
Bing-Xue Du, Yuan Qina, Yan-Feng Jiang, Yi Xu, Siu-Ming Yiu, Hui Yu, Jian-Yu Shi
Drug Discovery Today, 2022
DOI: https://doi.org/10.1016/j.drudis.2022.02.023
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
DOI: https://doi.org/10.1021/acsomega.1c06453
Yuki Harada, Makoto Hatakeyama, Shuichi Maeda, Qi Gao, Kenichi Koizumi, Yuki Sakamoto, Yuuki Ono, and Shinichiro Nakamura
ACS Omega 2022, 7, 10, 8581–8590
DOI: https://doi.org/10.1021/acsomega.1c06453
HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder
Tagir Akhmetshin; Arkadii Lin; Daniyar Mazitov; Evgenii Ziaikin; Timur Madzhidov; Alexandre Varnek
ChemRxiv preprint and has not been peer-reviewed.
DOI: https://chemrxiv.org/engage/chemrxiv/article-details/61aa38576d4e8f3bdba8aead
Tagir Akhmetshin; Arkadii Lin; Daniyar Mazitov; Evgenii Ziaikin; Timur Madzhidov; Alexandre Varnek
ChemRxiv preprint and has not been peer-reviewed.
DOI: https://chemrxiv.org/engage/chemrxiv/article-details/61aa38576d4e8f3bdba8aead
Convolutional neural networks (CNNs): concepts and applications in pharmacogenomics.
Vaz, Joel Markus; Balaji, S.
Mol Divers 25 1569-1584 (2021).
DOI:
Vaz, Joel Markus; Balaji, S.
Mol Divers 25 1569-1584 (2021).
DOI:
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