Deep learning is accelerating drug discovery. However, current approaches are often affected by limitations in the available data, in terms of either size or molecular diversity. Active deep learning has high potential for low-data drug discovery, as...
In this paper, we propose DGCL, a dual-graph neural networks (GNNs)-based contrastive learning (CL) integrated with mixed molecular fingerprints (MFPs) for molecular property prediction. The DGCL-MFP method contains two stages. In the first pretraini...
Journal of chemical information and modeling
39320984
Characterizing the kinome selectivity profiles of kinase inhibitors is essential in the early stages of novel small-molecule drug discovery. This characterization is critical for interpreting potential adverse events caused by off-target polypharmaco...
Journal of chemical information and modeling
39563077
Protein-ligand binding affinity prediction is a crucial and challenging task in the field of drug discovery. However, traditional simulation-based computational approaches are often prohibitively time-consuming, limiting their practical utility. In t...
MOTIVATION: RNA is implicated in numerous aberrant cellular functions and disease progressions, highlighting the crucial importance of RNA-targeted drugs. To accelerate the discovery of such drugs, it is essential to develop an effective computationa...
International journal of biological macromolecules
39515709
The human interleukin-1 receptor I (IL-1R1) is a cytokine receptor recognized by interleukin 1β (IL-1β), among other cytokines. Over activation of IL-1R1 has been implicated in various inflammatory conditions. This research aims to identify small-mol...
DNA-encoded library (DEL) technology is a powerful platform for the efficient identification of novel chemical matter in the early drug discovery process enabled by parallel screening of vast libraries of encoded small molecules through affinity sele...
DNA-encoded library (DEL) technology is an effective method for small molecule drug discovery, enabling high-throughput screening against target proteins. While DEL screening produces extensive data, it can reveal complex patterns not easily recogniz...
International journal of biological macromolecules
39414203
Molecular design of small-molecule inhibitors targeting programmed cell death-1 (PD-1)/programmed cell death ligand-1 (PD-L1) pathway has been recognized as an active research area by the clinical success of cancer immunotherapy. In recent years, usi...
BindingDB (bindingdb.org) is a public, web-accessible database of experimentally measured binding affinities between small molecules and proteins, which supports diverse applications including medicinal chemistry, biochemical pathway annotation, trai...