Výsledky vyhledávání - "Yunchao (Lance) Liu"

Integrating Expert Knowledge with Deep Learning Improves QSAR Models for CADD Modeling

Autor: Yunchao (Lance) Liu, Rocco Moretti, Yu Wang, Bobby Bodenheimer, Tyler Derr, Jens Meiler

Publikováno v: bioRxiv

In recent years several applications of graph neural networks (GNNs) to molecular tasks have emerged. Whether GNNs outperform the traditional descriptor-based methods in the quantitative structure activity relationship (QSAR) modeling in early comput

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3349d4cff83b8be4fef1149add864ed1
https://doi.org/10.1101/2023.04.17.537185

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Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery

Autor: Yunchao 'Lance' Liu, Yu Wang, Oanh Vu, Rocco Moretti, Bobby Bodenheimer, Jens Meiler, Tyler Derr

In computer-aided drug discovery, quantitative structure activity relation models are trained to predict biological activity from chemical structure. Despite the recent success of applying graph neural network to this task, important chemical informa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f806021dbf67dde296d8bf8c18d7a9d3
https://doi.org/10.1101/2022.08.24.505155

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