InChI: structure-based chemical identifier

SciencePapers Data Dump

Data Centric Molecular Analysis and Evaluation of Hepatocellular Carcinoma Therapeutics Using Machine Intelligence-Based Tools
Rengul Cetin-Atalay; Deniz Cansen Kahraman; Esra Nalbat; Ahmet Sureyya Rifaioglu; Ahmet Atakan; Ataberk Donmez; Heval Atas; M. Volkan Atalay; Aybar C. Acar; Tunca Doğan, J Gastrointestinal Cancer (2021)
DOI:
Full Citation ; more papers on: Drug Design
InChIs and Registry Numbers
Leigh, Jeffrey, J Cheminform 13 40 (2021).
DOI: https://doi.org/10.1515/ci.2012.34.6.23
Full Citation ; more papers on: InChI Overview
Convolutional neural networks (CNNs): concepts and applications in pharmacogenomicsConvolutional neural networks (CNNs): concepts and applications in pharmacogenomics
Vaz, Joel Markus; Balaji, S., Mol Divers 25 1569-1584 (2021)
DOI: https://doi.org/10.1007/s11030-021-10225-3
Full Citation ; more papers on: Drug Design, Science
Generative Chemical Transformer: Neural Machine Learning of Molecular Geometric Structures from Chemical Language via Attention
Hyunseung Kim; Jonggeol Na; Won Bo Lee, J. Chem. Inf. Model. 2021, 61, 12, 5804–5814.
DOI: https://doi.org/10.1021/acs.jcim.1c01289
Full Citation ; more papers on: AI/ML
CalcUS: An Open-Source Computational Chemistry Web Platform
Raphaël Robidas; Claude Y. Legault,
DOI:
Full Citation ; more papers on: Drug Design
Dynamic Buffer Management in Massively Parallel Systems: A Case on GPUs
Minh Pham; Hao Li; Yongke Yuan; Chengcheng Mou; Kandethody Ramachandran; Zichen Xu; Yicheng Tu,
DOI: https://cse.usf.edu/~tuy/pub/tech21-001.pdf
Full Citation ; more papers on: Science
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Akhmetshin; Arkadii Lin; Daniyar Mazitov; Evgenii Ziaikin; Timur Madzhidov; Alexandre Varnek, ChemRxiv preprint and has not been peer-reviewed.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
Full Citation ; more papers on: AI/ML
Translating the Molecules: Adapting Neural Machine Translation to Predict IUPAC Names from a Chemical Identifier
Handsel, J., Matthews, B., Knight, N.J., Coles, S. J., J Cheminform 13, 79 (2021).
DOI: https://www.doi.org/10.1186/s13321-021-00517-z
Full Citation ; more papers on: AI/ML