MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning

Knowledge graph-enhanced molecular contrastive learning with functional prompt

(2023) Yin Fang et al.   Nature Machine Intelligence

Multitask joint strategies of self-supervised representation learning on biomedical networks for drug discovery

(2023) Xiaoqi Wang et al.   Nature Machine Intelligence

Why 90% of clinical drug development fails and how to improve it?

(2022) Duxin Sun et al.   Acta Pharmaceutica Sinica B

Identification of drug-side effect association via restricted Boltzmann machines with penalized term

(2022) Yuqing Qian et al.   BRIEFINGS IN BIOINFORMATICS

Deep transfer learning of cancer drug responses by integrating bulk and single-cell RNA-seq data

(2022) Junyi Chen et al.   Nature Communications

Identification of Drug-Target Interactions via Multi-view Graph Regularized Link Propagation Model

(2021) Yijie Ding et al.   NEUROCOMPUTING

Drug–disease associations prediction via Multiple Kernel-based Dual Graph Regularized Least Squares

(2021) Hongpeng Yang et al.   APPLIED SOFT COMPUTING

Identification of drug–target interactions via multiple kernel-based triple collaborative matrix factorization

(2021) Yijie Ding et al.   BRIEFINGS IN BIOINFORMATICS

KDEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks

(2018) José Jiménez et al.   Journal of Chemical Information and Modeling

Automating drug discovery

(2017) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

Prediction of Organic Reaction Outcomes Using Machine Learning

(2017) Connor W. Coley et al.   ACS Central Science