Comprehensive Network Map of ADME-Tox Databases
نویسندگان
چکیده
منابع مشابه
FAF-Drugs: free ADME/tox filtering of compound collections
In silico screening based on the structures of the ligands or of the receptors has become an essential tool to facilitate the drug discovery process but compound collections are needed to carry out such in silico experiments. It has been recognized that absorption, distribution, metabolism, excretion and toxicity (ADME/tox) are key properties that need to be considered early on, even during the...
متن کاملEvolving molecules using multi-objective optimization: applying to ADME/Tox.
Modern drug discovery involves the simultaneous optimization of many physicochemical and biological properties that transcends the historical focus on bioactivity alone. The process of resolving many requirements is termed 'multi-objective optimization', and here we discuss how this can be used for drug discovery, focusing on evolutionary molecule design to incorporate optimal predicted absorpt...
متن کاملThe use of quantum chemistry in the prediction of ADME-Tox properties
ADME-Tox properties are very important in pharmaceutical research, determining the fate of many molecules in the drug design sequence. Knowledge of ADME-Tox properties in the earliest stages of drug design is therefore highly desirable. The aim of this investigation is to construct low throughput in silico QSAR models in which ADME-Tox properties of single compounds are predicted with high accu...
متن کاملCurrent methodology for the assessment of ADME-Tox properties on drug candidate molecules
Absorption, distribution, metabolism, excretion and toxicity (ADME-Tox) properties should be considered to develop a new drug, because they are the main cause of failures for candidate molecules in drug design. The early evaluation of these properties durin drug design could save time and money. Physicochemical properties, tridimensional (3D) structural information, and mathematical methods can...
متن کاملA comprehensive map of the toll-like receptor signaling network
Recognition of pathogen-associated molecular signatures is critically important in proper activation of the immune system. The toll-like receptor (TLR) signaling network is responsible for innate immune response. In mammalians, there are 11 TLRs that recognize a variety of ligands from pathogens to trigger immunological responses. In this paper, we present a comprehensive map of TLRs and interl...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Molecular Informatics
سال: 2017
ISSN: 1868-1743
DOI: 10.1002/minf.201700029