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UnknownCOMA: efficient structure-constrained molecular generation using contractive and margin losses.

Background

Structure-constrained molecular generation is a promising approach to drug discovery. The goal of structure-constrained molecular generation is to produce a novel molecule that is similar to a given source molecule (e.g. hit molecules) but has enhanced chemical properties (for lea...
S-EPMC9850577 | biostudies-literature
UnknownPMAMCA: prediction of microRNA-disease association utilizing a matrix completion approach.
BACKGROUND:Numerous experimental results have indicated that microRNAs (miRNAs) play a vital role in biological processes, as well as outbreaks of diseases at the molecular level. Despite their important role in biological processes, knowledge regarding specific functions of miRNAs in the developmen...
S-EPMC6425656 | biostudies-literature
UnknownBinding affinity prediction for protein-ligand complex using deep attention mechanism based on intermolecular interactions.

Background

Accurate prediction of protein-ligand binding affinity is important for lowering the overall cost of drug discovery in structure-based drug design. For accurate predictions, many classical scoring functions and machine learning-based methods have been developed. However, these tec...
S-EPMC8576937 | biostudies-literature
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