ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database
نویسندگان
چکیده
منابع مشابه
Novel ADMET design tool for chemists
We present a new tool for molecule design called ADMET SketcherTM. The tool allows chemists to draw any number of molecules inside of a canvas, and immediately obtain predicted values of dozens of key ADMET properties from our best-in-class ADMET PredictorTM software package. The sketcher itself includes a number of novel capabilities, including a feature to modify both the bond angles and tors...
متن کاملvNN Web Server for ADMET Predictions
In drug development, early assessments of pharmacokinetic and toxic properties are important stepping stones to avoid costly and unnecessary failures. Considerable progress has recently been made in the development of computer-based (in silico) models to estimate such properties. Nonetheless, such models can be further improved in terms of their ability to make predictions more rapidly, easily,...
متن کاملAn in silico evaluation of the ADMET profile of the StreptomeDB database
BACKGROUND Computer-aided drug design (CADD) often involves virtual screening (VS) of large compound datasets and the availability of such is vital for drug discovery protocols. This paper presents an assessment of the "drug-likeness" and pharmacokinetic profile of > 2,400 compounds of natural origin, currently available in the recently published StreptomeDB database. METHODS The evaluation o...
متن کاملADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs
Good and extensive experimental ADMET (absorption, distribution, metabolism, excretion, and toxicity) data is critical for developing reliable in silico ADMET models. Here we develop a PharmacoKinetics Knowledge Base (PKKB) to compile comprehensive information about ADMET properties into a single electronic repository. We incorporate more than 10 000 experimental ADMET measurements of 1685 drug...
متن کاملToward in silico structure-based ADMET prediction in drug discovery.
Quantitative structure-activity relationship (QSAR) methods and related approaches have been used to investigate the molecular features that influence the absorption, distribution, metabolism, excretion and toxicity (ADMET) of drugs. As the three-dimensional structures of several major ADMET proteins become available, structure-based (docking-scoring) computations can be carried out to compleme...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2018
ISSN: 1758-2946
DOI: 10.1186/s13321-018-0283-x