deepGraphh: AI-driven web service for graph-based quantitative structure-activity relationship analysis

Vishakha Gautam

doi:10.1093/bib/bbac288

2022-07-23

PRE

DOI：10.1093/bib/bbac288

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摘要

En 中文

Artificial intelligence (AI)-based computational techniques allow rapid exploration of the chemical space. However, representation of the compounds into computational-compatible and detailed features is one of the crucial steps for quantitative structure-activity relationship (QSAR) analysis. Recently, graph-based methods are emerging as a powerful alternative to chemistry-restricted fingerprints or descriptors for modeling. Although graph-based modeling offers multiple advantages, its implementation demands in-depth domain knowledge and programming skills. Here we introduce deepGraphh, an end-to-end web service featuring a conglomerate of established graph-based methods for model generation for classification or regression tasks. The graphical user interface of deepGraphh supports highly configurable parameter support for model parameter tuning, model generation, cross-validation and testing of the user-supplied query molecules. deepGraphh supports four widely adopted methods for QSAR analysis, namely, graph convolution network, graph attention network, directed acyclic graph and Attentive FP. Comparative analysis revealed that deepGraphh supported methods are comparable to the descriptors-based machine learning techniques. Finally, we used deepGraphh models to predict the blood-brain barrier permeability of human and microbiome-generated metabolites. In summary, deepGraphh offers a one-stop web service for graph-based methods for chemoinformatics.

Keyword:

GNN

DAG

deep learning

chemoinformatics

classification

QSAR

BBB prediction

期刊

Briefings in Bioinformatics

IF:

7.7

论文数:

5.8K

被引数:

2.7W

机构

Indraprastha Institute of Information Technology Delhi

学者数:

933

论文数: 689

被引数: 558

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