Content tagged with "drug discovery"
Structure-based molecular docking, a cornerstone of computational drug design, is undergoing a paradigm shift fueled by deep learning (DL) innovations. However, the rapid proliferation of DL-driven docking methods…
ADMETlab 3.0 is the second updated version of the web server that provides a comprehensive and efficient platform for evaluating ADMET-related parameters as well as physicochemical properties and medicinal chemistry…
High-throughput screening rapidly tests extensive arrays of chemical compounds to identify hit compounds for specific biological targets in drug discovery. However, false-positive results disrupt hit-to-lead progression…
ISTransbase is an online knowledgebase for drug transporters that systematically collects inhibitor and substrate data from the literature. It supports transporter-centered exploration of drug transport mechanisms and…
Lead optimization is a crucial step in drug discovery, aiming to design potential drug candidates from biologically active hits. During lead optimization, active hits undergo modifications to achieve a balance between…
Because undesirable pharmacokinetics and toxicity of candidate compounds are the main reasons for the failure of drug development, it has been widely recognized that ADMET should be evaluated as early as possible. Here,…
An integrated online platform for accurate and comprehensive ADMET property prediction. - Established an earlier large-scale online ADMET prediction platform. - Supported broad property prediction for medicinal…
A comprehensive online ADMET prediction platform with API access and decision support for drug discovery. - Covers 119 endpoints and more than 400,000 entries according to the CV. - Built on a multitask DMPNN framework…