In this communication we demonstrate that acyclic diene metathesis (ADMET) polymerization is a powerful methodology for the synthesis of acid-degradable polymers based on polyketals and polyacetals. Ten new polyketals and polyacetals were synthesized, using ADMET, and a polyacetal based on anthracene aldehyde was identified, which had the physical properties needed for microparticle formulation...

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...

BACKGROUND Alzheimer's disease (AD) is characterized not only by cognitive and functional decline, but also often by the presence of neuropsychiatric symptoms. Apathy, which can be defined as a lack of motivation, is one of the most prevalent neuropsychiatric symptoms in AD and typically leads to a worse quality of life and greater burden for caregivers. Treatment options for apathy in AD are l...

Drug discovery and development is a complex and time consuming process which requires multidisciplinary expertise (Pracha-yasittikul et al., 2015a). It is true that bioac-tive compounds will become useless if their pharmacokinetic properties are not adequate. Pharmacokinetic properties include absorption (A), distribution (D), metabolism (M), excretion (E) and toxicity (T), or ADMET. ADMET prop...

With the 3D-structural information available today, additional aspects of the drug discovery process become predictable. Target-based virtual screening is being applied to identify new unexpected lead structures. Selectivity of compounds between homologous or orthologous proteins can be predicted, offering new possibilities to design selective compounds or predict the suitability of animal mode...

Akt2 is considered as a potential target for cancer therapy. In order to find novel Akt2 inhibitors which have different scaffolds, structure-based pharmacophore model and 3D-QSAR pharmacophore model were built and validated by different methods. Then, they were used for chemical databases virtual screening. The selected compounds were further analyzed and refined using drug-like filters and AD...

Design of potential drug-like candidates for cancer is of interest in recent years. We used 60 compounds which are known to have the potential to down regulate Nuclear Factor kappaB (NFκB) for this study. The compounds were assessed for Lipinski's RO5 and ADMET properties. Allixin, anethole, capsaicin, linearol and syringic acid satisfied both Lipinski's RO5 and ADMET properties. These compound...

In this study, physicochemical properties of 49 compounds extracted from anti-inflammatory sponge species with the aim of ADMET test and Lipinski rule of five have been determined. Fourteen compounds, which showed best results, were subjected to molecular docking studies with IL-17. Among these compounds, Four compounds with low binding energy were obtained. These compounds, namely, frondosins ...

DrugBank (http://www.drugbank.ca) is a comprehensive online database containing extensive biochemical and pharmacological information about drugs, their mechanisms and their targets. Since it was first described in 2006, DrugBank has rapidly evolved, both in response to user requests and in response to changing trends in drug research and development. Previous versions of DrugBank have been wid...