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PUResNet: prediction of protein-ligand binding sites using deep

WebPredicting protein-ligand binding sites is a fundamental step in understanding the functional characteristics of proteins, which plays a vital role in elucidating different …

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URL: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00547-7

A review of computational drug repositioning: strategies, …

WebDrug repositioning is the process of identifying novel therapeutic potentials for existing drugs and discovering therapies for untreated diseases. Drug repositioning, …

Category: Health Go Health

A general model for predicting enzyme functions based on …

WebAccurate prediction of the enzyme comission (EC) numbers for chemical reactions is essential for the understanding and manipulation of enzyme functions, …

Category: Health Go Health

Analysis of metabolites in human gut: illuminating the design of …

WebGut-targeted drugs provide a new drug modality besides that of oral, systemic molecules, that could tap into the growing knowledge of gut metabolites of …

Category: Health Go Health

TCMSP: a database of systems pharmacology for drug discovery …

WebTraditional herbal medicine with the longest history in Asia, is a cost-effective system of medical practice that differs in substance, methodology, and philosophy from …

Category: Medical, Medicine Go Health

Deep generative model for drug design from protein target …

WebThe chemical space of drugs is estimated to be between 10 23 and 10 60 power of molecules. Despite the compound library contains millions of data, easily …

Category: Health Go Health

Linked open drug data for pharmaceutical research and …

WebThere is an abundance of information about drugs available on the Web. Data sources range from medicinal chemistry results, over the impact of drugs on gene …

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HAMdb: a database of human autophagy modulators with specific …

WebAutophagy is an important homeostatic cellular recycling mechanism responsible for degrading unnecessary or dysfunctional cellular organelles and proteins …

Category: Health Go Health

Data-driven identification of structural alerts for mitigating the risk

WebThe use of structural alerts to de-prioritize compounds with undesirable features as drug candidates has been gaining in popularity. Hundreds of molecular …

Category: Health Go Health

BitterMatch: recommendation systems for matching molecules …

WebThe sense of taste is a key driver in food choice and consumption [], and therefore has major implications for nutrition and health.The ability to taste is impacted in …

Category: Nutrition, Food Go Health

Review on natural products databases: where to find data in 2020

WebNatural products (NPs) have been the centre of attention of the scientific community in the last decencies and the interest around them continues to grow …

Category: Health Go Health

GNINA 1.0: molecular docking with deep learning Journal of

WebMolecular docking computationally predicts the conformation of a small molecule when binding to a receptor. Scoring functions are a vital piece of any molecular …

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The CompTox Chemistry Dashboard: a community data resource …

WebDespite an abundance of online databases providing access to chemical data, there is increasing demand for high-quality, structure-curated, open data to meet the various …

Category: Health Go Health

Systems biology approaches for advancing the discovery of …

WebComplex diseases like cancer are regulated by large, interconnected networks with many pathways affecting cell proliferation, invasion, and drug resistance. …

Category: Cancer Go Health

ClassyFire: automated chemical classification with a …

WebBackground Scientists have long been driven by the desire to describe, organize, classify, and compare objects using taxonomies and/or ontologies. In contrast …

Category: Health Go Health

An ensemble model of QSAR tools for regulatory risk assessment

WebChemical risk assessment associated with chemical exposure is necessary for the protection of human and environmental health. Toxicity or adverse effects are …

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SAR and QSAR modeling of a large collection of LD

WebThe median lethal dose for rodent oral acute toxicity (LD50) is a standard piece of information required to categorize chemicals in terms of the potential hazard …

Category: Health Go Health

qHTSWaterfall: 3-dimensional visualization software for …

WebHigh throughput screening (HTS) is widely used in drug discovery and chemical biology to identify and characterize agents having pharmacologic properties …

Category: Health Go Health