MicroRNAs (miRNAs) are evolutionarily conserved small regulatory elements that are ubiquitous in cells and are found to be abnormally expressed during the onset and progression of several human diseases. miRNAs are increasingly recognized as potentia...
DeepMolecules is an easily accessible web server for predicting protein-small molecule interactions. It integrates four state-of-the-art models: ESP and SPOT for identifying substrates of enzymes and transporters, respectively, TurNuP for predicting ...
Computational hit finding, particularly virtual screening, has been a mainstay of drug discovery campaigns for decades, providing a cost-efficient complement to wet experiments. Innovation in this space slowed considerably as these approaches converg...
Journal of chemical theory and computation
May 13, 2025
The extensive conformational dynamics of partially disordered proteins hinders the efficiency of traditional in-silico structure-based drug discovery approaches due to the challenge of screening large chemical spaces of compounds, albeit with an exce...
Journal of chemical information and modeling
May 12, 2025
This study introduces PROFIS, a new generative model capable of the design of structurally novel and target-focused compound libraries. The model relies on a recurrent neural network that was trained to decode embedded molecular fingerprints into SMI...
Journal of chemical information and modeling
May 12, 2025
The rapid expansion of readily accessible compounds over the past six years has transformed molecular docking, improving hit rates and affinities. While many millions of molecules may score well in a docking campaign, the results are rarely fully sha...
The Nipah virus (NiV), a lethal pathogen from the Paramyxoviridae family, presents a significant global health threat as a result of its high mortality rate and inter-human transmission. This investigation employed in silico methods that were assiste...
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...
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...
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...
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