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Computational Prediction of Drug Phenotypic Effects Based on Substructure-Phenotype Associations.

IEEE/ACM transactions on computational biology and bioinformatics - 1 Jan 2000

Yang Jingbo, Zhang Denan, Cai Yiyang, Yu Kexin, Li Mingming, Liu Lei, Chen Xiujie

Abstract excerpt

Identifying drug phenotypic effects, including therapeutic effects and adverse drug reactions (ADRs), is an inseparable part for evaluating the potentiality of new drug candidates (NDCs). However, current computational methods for predicting phenotypic effects of NDCs are mainly based on the overall structure of an NDC or a related target. These approaches often lead to inconsistencies between the structures and...

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PMID: 35239490
DOI: 10.1109/TCBB.2022.3155453

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