Application of Symmetry Functions to Large Chemical Spaces Using a Convolutional Neural Network
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.9b00835
Abstract: The use of machine learning in chemistry is on the rise for the prediction of chemical properties. The input feature representation or descriptor in these applications is an important factor that affects the accuracy as… read more here.
Keywords: chemical spaces; convolutional neural; large chemical; symmetry ... See more keywords
Comparison of Large Chemical Spaces.
Sign Up to like & getrecommendations! Published in 2019 at "ACS medicinal chemistry letters"
DOI: 10.1021/acsmedchemlett.9b00331
Abstract: Chemical libraries are commonplace in computer-aided drug discovery, and assessing their overlap/complementarity is a routine task. For this purpose, different techniques are applied, ranging from exact matching to comparing physicochemical properties. However, these techniques are… read more here.
Keywords: chemical spaces; comparison large; chemistry; large chemical ... See more keywords
Towards Decoding Hepatotoxicity of Approved Drugs through Navigation of Multiverse and Consensus Chemical Spaces
Sign Up to like & getrecommendations! Published in 2023 at "Biomolecules"
DOI: 10.3390/biom13010176
Abstract: Drug-induced liver injury (DILI) is the principal reason for failure in developing drug candidates. It is the most common reason to withdraw from the market after a drug has been approved for clinical use. In… read more here.
Keywords: dili; consensus chemical; chemical spaces; chemical ... See more keywords