Evaluation of Molecular Fingerprints for Determining Dye Aggregation on Semiconductor Surfaces.
Sign Up to like & getrecommendations! Published in 2020 at "Molecular informatics"
DOI: 10.1002/minf.202000062
Abstract: Dye aggregation plays an important role in determining the photovoltaic performance of dye sensitized solar cells. Compared with the spectra observed in solution, it is, apriori , difficult to ascertain whether a dye is likely… read more here.
Keywords: aggregation; semiconductor; dye aggregation; fingerprints determining ... See more keywords
Large-Scale Distributed Training of Transformers for Chemical Fingerprinting
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c00715
Abstract: Transformer models have become a popular choice for various machine learning tasks due to their often outstanding performance. Recently, transformers have been used in chemistry for classifying reactions, reaction prediction, physiochemical property prediction, and more.… read more here.
Keywords: distributed training; molecular fingerprints; large scale; chemistry ... See more keywords
Novel Solubility Prediction Models: Molecular Fingerprints and Physicochemical Features vs Graph Convolutional Neural Networks
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DOI: 10.1021/acsomega.2c00697
Abstract: Predicting both accurate and reliable solubility values has long been a crucial but challenging task. In this work, surrogated model-based methods were developed to accurately predict the solubility of two molecules (solute and solvent) through… read more here.
Keywords: novel solubility; graph convolutional; molecular fingerprints; solubility ... See more keywords
Molecular Fingerprints for a Novel Enzyme Family inActinobacteriawith Glucosamine Kinase Activity.
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DOI: 10.2210/pdb6hwj/pdb
Abstract: ABSTRACT Actinobacteria have long been the main source of antibiotics, secondary metabolites with tightly controlled biosynthesis by environmental and physiological factors. Phosphorylation of exogenous glucosamine has been suggested as a mechanism for incorporation of this… read more here.
Keywords: kinase; glucosamine kinases; molecular fingerprints; glucosamine ... See more keywords
EMBER—Embedding Multiple Molecular Fingerprints for Virtual Screening
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23042156
Abstract: In recent years, the debate in the field of applications of Deep Learning to Virtual Screening has focused on the use of neural embeddings with respect to classical descriptors in order to encode both structural… read more here.
Keywords: molecular fingerprints; embedding multiple; virtual screening; fingerprints virtual ... See more keywords