National Center for Biotechnology Informationhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC8047515The Use of In Silico Tools for the Toxicity Prediction of …Hepatotoxicity (referred to as drug-induced liver injury (DILI) in the case of drugs) is a relatively common side effect of numerous medications, in part because the liver receives a relatively high dose of orally dosed drugs from the gastrointestinal tract and acts as the chief site of drug metabolism, potentially resulting in reactive (toxic ...  

ResearchGatehttps://www.researchgate.net/.../354403480_In_silico_methods_and_tools_for_dr…In silico methods and tools for drug discovery | Request PDF2021年9月7日 · Approaches for in silico drug discovery can be broadly divided into ligand-based drug discovery (LBDD) and structure-based drug discovery (SBDD) [1, 3,4]. SBDD techniques use both molecular and ...

ScienceDirecthttps://www.sciencedirect.com/science/article/pii/B9780323911726000121Absorption, distribution, metabolism, excretion, and toxicity ...2022年1月1日 · The following is a comprehensive list of these tools: (1) Based on structure (or protein target-based), (2) ligand-based, as well as a hybrid of the two (proteochemometric), (3) chemoinformatics approaches, such as QSARs, use known binding affinity data of drug substrates to various metabolizing enzymes to predict other drug-enzyme interactions.

PubMedhttps://pubmed.ncbi.nlm.nih.gov/21470181In silico prediction of cytochrome P450-mediated drug metabolism2011年6月1日 · The review will focus on in silico approaches for prediction of Cytochrome P450-mediated drug metabolism. We will describe these predictive methods from two aspects, structure-based and data-based. Moreover, the applications and limitations of various methods will be discussed. Finally, we provide further direction toward improving the ...

Cambridge University Press & Assessmenthttps://www.cambridge.org/core/services/aop-cambridge-core/content/view/967D…[PDF]In silico ADME/T modelling for rational drug designAbstract. In recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and toxicity (T) modelling as a tool for rational drug design has received considerable attention from pharmaceutical scientists, and various ADME/T-related prediction models have been reported.

PubMedhttps://pubmed.ncbi.nlm.nih.gov/33058752In Silico Tools and Approaches for the Prediction of …This expert review examines the in silico tools and algorithms for the prediction of functional or structural effects of SNP variants, in addition to the description of the phenotypic effects of nsSNPs on protein structure, association between pathogenicity of variants, and functional or structural features of disease-associated variants ...

ResearchGatehttps://www.researchgate.net/publication/290700864_The_In_Silico_Prediction_o…The In Silico Prediction of Human-Specific Metabolites2010年9月1日 · An example is given whereby the in silico metabolism prediction succeeded to predict the putative toxic pathway of one of the drugs whilst conventional rodent liver microsomal assays failed to ...