Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01086
Abstract: In order to better foramize it, the notorious inverse-QSAR problem (finding structures of given QSAR-predicted properties) is considered in this paper as a two-step process including (i) finding "seed" descriptor vectors corresponding to user-constrained QSAR… read more here.
Keywords: seed; attention based; inverse qsar; based conditional ... See more keywords
Application of Inverse QSAR/QSPR Analysis for Pesticides Structures Generation.
Sign Up to like & getrecommendations! Published in 2019 at "Acta chimica Slovenica"
DOI: 10.17344/acsi.2018.4793
Abstract: The present work has focused on the application of the inverse-QSAR/QSPR problem for generating new structures of pesticides; this is in view of its extremely important and widespread use in several areas, particularly the agricultural… read more here.
Keywords: qsar; inverse qsar; qsar qspr; application inverse ... See more keywords
An Inverse QSAR Method Based on a Two-Layered Model and Integer Programming
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms22062847
Abstract: A novel framework for inverse quantitative structure–activity relationships (inverse QSAR) has recently been proposed and developed using both artificial neural networks and mixed integer linear programming. However, classes of chemical graphs treated by the framework… read more here.
Keywords: qsar method; two layered; inverse qsar; layered model ... See more keywords