Our recent publications
Improving VAE based molecular representations for compound property prediction
Tevosyan A, Khondkaryan L, Khachatrian H, Tadevosyan G, Apresyan L, Babayan N, Stopper H, Navoyan Z. J Cheminform. 2022 Oct 14;14(1):69.
DOI: 10.1186/s13321-022-00648-x
BARTSmiles: Generative Masked Language Models for Molecular Representations
Chilingaryan G, Tamoyan H, Tevosyan A, Babayan N, Khondkaryan L, Hambardzumyan K, Navoyan Z, Khachatrian H, Aghajanyan A. Machine Learning; Biomolecules: 2022. DOI: 10.48550/arXiv.2211.16349
Khondkaryan, L.; Tevosyan, A.; Navasardyan, H.; Khachatrian, H.; Tadevosyan, G.; Apresyan, L.; Chilingaryan, G.; Navoyan, Z.; Stopper, H.; Babayan, N. Toxics 2023, 11, 785. DOI: 10.3390/toxics11090785
Other
Applications of machine learning in drug discovery and development
Vamathevan, J., Clark, D., Czodrowski, P. et al. . Nat Rev Drug Discov 18, 463–477 (2019). https://doi.org/10.1038/s41573-019-0024-5
E.L. Andrade, A.F. Bento, J. Cavalli, S.K. Oliveira, R.C. Schwanke, J.M. Siqueira, C.S. Freitas, R. Marcon, J.B. Calixto Braz J Med Biol Res. 2016; 49(12): e5646.
A Review of Current In Silico Methods for Repositioning Drugs and Chemical Compounds
Binsheng He, Fangxing Hou, Changjing Ren, Pingping Bing and Xiangzuo Xiao. Front. Oncol., 22 July 2021 | https://doi.org/10.3389/fonc.2021.711225
Editorial: In silico Methods for Drug Design and Discovery
Simone Brogi, Teodorico Castro Ramalho, Kamil Kuca, José L. Medina-Franco and Marian Valko. Front. Chem., 07 August 2020 | https://doi.org/10.3389/fchem.2020.00612
Graph convolutional networks for computational drug development and discovery
Mengying Sun, Sendong Zhao, Coryandar Gilvary, Olivier Elemento, Jiayu Zhou, Fei Wang.
Brief Bioinform. 2020 May 21;21(3):919-935. doi: 10.1093/bib/bbz042.
Drug discovery with explainable artificial intelligence
Jiménez-Luna, J., Grisoni, F. & Schneider, G. Drug discovery with explainable artificial intelligence. Nat Mach Intell 2, 573–584 (2020). https://doi.org/10.1038/s42256-020-00236-4
Predicting Toxicity Properties through Machine Learning
Luz Adriana Borrero, Lilibeth Sanchez Guette, Enrique Lopez, Omar Bonerg, Pinedad Edgardo Buelvas Castro. Procedia Computer Science, Volume 170, 2020, Pages 1011-1016