相关论文: Deep Learning-based QSAR Model for Therapeutic Str…

Leishmaniasis caused by Leishmania mexicana relies on Leishmania mexicana gluscose transporter (LmGT) receptors, which play an important role in glucose and ribose uptake at different stages of parasite's life cycle. Previous efforts to…

CXCR7, a G-protein-coupled chemokine receptor, has recently emerged as a key player in cancer progression, particularly in driving angiogenesis and metastasis. Despite its significance, currently, few effective inhibitors exist for…

We investigate the learning of quantitative structure activity relationships (QSARs) as a case-study of meta-learning. This application area is of the highest societal importance, as it is a key step in the development of new medicines. The…

Endocrine-disrupting chemicals (EDCs) threaten human health, ecosystems, and biodiversity by interfering with hormonal signaling pathways conserved across vertebrates. Traditional in vivo assays are costly and time-consuming, limiting their…

The global pandemic due to emergence of COVID 19 has created the unrivaled public health crisis. It has huge morbidity rate never comprehended in the recent decades. Researchers have made many efforts to find the optimal solution of this…

Artemisinin resistance constitutes a major threat to the continued success of control programs for malaria. With alternative antimalarial drugs not yet available, improving our understanding of how artemisinin-based drugs act and how…

Supervised learning models, also known as quantitative structure-activity regression (QSAR) models, are increasingly used in assisting the process of preclinical, small molecule drug discovery. The models are trained on data consisting of a…

In precision medicine, identifying optimal sequences of decision rules, termed dynamic treatment regimes (DTRs), is an important undertaking. One approach investigators may take to infer about optimal DTRs is via Bayesian dynamic Marginal…

Uncompetitive antagonists of the N-methyl D-aspartate receptor (NMDAR) have demonstrated therapeutic benefit in the treatment of neurological diseases such as Parkinson's and Alzheimer's, but some also cause dissociative effects that have…

Estimating optimal dynamic treatment regimes (DTRs) using observational data is often challenged by nonignorable missing covariates arsing from informative monitoring of patients in clinical practice. To address nonignorable missingness of…

Predicting the inhibitory potency of small molecules against Tyrosyl-DNA Phosphodiesterase 1 (TDP1)-a key target in overcoming cancer chemoresistance-remains a critical challenge in early drug discovery. We present a deep learning framework…

Deep learning holds tremendous potential in healthcare for uncovering hidden patterns within extensive clinical datasets, aiding in the diagnosis of various diseases. Parkinson's disease (PD) is a neurodegenerative condition characterized…

The COVID-19 pandemic has initiated a global health emergency, with an exigent need for effective cure. Progressively, drug repurposing is emerging a promise solution as it saves the time, cost and labor. However, the number of drug…

Recently deep learning based quantitative structure-activity relationship (QSAR) models has shown surpassing performance than traditional methods for property prediction tasks in drug discovery. However, most DL based QSAR models are…

Leishmaniasis is considered a neglected disease that causes thousands of deaths annually in some tropical and subtropical countries. There are various techniques to diagnose leishmaniasis of which manual microscopy is considered to be the…

Antibodies play a central role in the immune response by specifically recognizing and neutralizing antigens, and therapeutic antibodies have become major drugs for cancer and autoimmune diseases. However, their discovery still relies on…

Gonadotrophin-releasing hormone receptor (GnRH1R) is a promising therapeutic target for the treatment of uterine diseases. To date, several GnRH1R antagonists are available in clinical investigation without satisfying multiple property…

Magnetic hyperthermia is currently an EU-approved clinical therapy against tumor cells that uses magnetic nanoparticles under a time varying magnetic field (TVMF). The same basic principle seems promising against trypanosomatids causing…

Deep Neural Networks (DNNs) based Synthetic Aperture Radar (SAR) Automatic Target Recognition (ATR) systems have shown to be highly vulnerable to adversarial perturbations that are deliberately designed yet almost imperceptible but can bias…

Drug target interaction (DTI) prediction is a cornerstone of computational drug discovery, enabling rational design, repurposing, and mechanistic insights. While deep learning has advanced DTI modeling, existing approaches primarily rely on…