EMPLOYING MOLECULAR CONFORMATIONS FOR LIGAND-BASED VIRTUAL SCREENING WITH EQUIVARIANT GRAPH NEURAL NETWORK AND DEEP MULTIPLE INSTANCE LEARNING

Employing Molecular Conformations for Ligand-Based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning

Ligand-based virtual screening (LBVS) is a promising approach for rapid and low-cost screening of potentially bioactive molecules in the early stage of drug discovery.Compared with traditional similarity-based machine learning methods, deep learning frameworks for LBVS can more effectively extract high-order molecule structure representations from

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Facilitating Data Sharing in the Behavioural Sciences

In most scientific fields, significant improvements have been made in terms of data sharing among scientists and researchers.Although there are clear benefits swisse high strength magnesium powder berry to data sharing, there is at least one field where this norm has yet to be developed: the behavioural sciences.In this paper, we propose an innovat

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