African journal of traditional, complementary, and alternative medicines : AJTCAM
Nov 23, 2016
BACKGROUND: Nanocrystals have the potential to substantially increase dissolution rate, solubility with subsequent enhanced bioavailability via the oral route of a range of poor water soluble drugs. Regardless of other issues, scale up of the batch s...
Journal of pharmaceutical and biomedical analysis
Sep 5, 2016
For quality control of herbal medicines or functional foods, integral activity evaluation has become more popular in recent studies. The majority of researchers focus on the relationship between chromatography/mass spectroscopy and bioactivity, but t...
Journal of chemical information and modeling
Jun 9, 2016
Protease substrate profiling has nowadays almost become a routine task for experimentalists, and the knowledge on protease peptide substrates is easily accessible via the MEROPS database. We present a shape-based virtual screening workflow using vROC...
Journal of chemical information and modeling
May 24, 2016
Virtual screening consists of docking libraries of small molecules to a target protein followed by rank-ordering of the resulting structures using scoring functions. The ability of scoring methods to distinguish between actives and inactives depends ...
Journal of chemical information and modeling
May 3, 2016
Ensemble docking can be a successful virtual screening technique that addresses the innate conformational heterogeneity of macromolecular drug targets. Yet, lacking a method to identify a subset of conformational states that effectively segregates ac...
IEEE/ACM transactions on computational biology and bioinformatics
Feb 26, 2016
The human colorectal carcinoma cell line (Caco-2) is a commonly used in-vitro test that predicts the absorption potential of orally administered drugs. In-silico prediction methods, based on the Caco-2 assay data, may increase the effectiveness of th...
High throughput screening determines the effects of many conditions on a given biological target. Currently, to estimate the effects of those conditions on other targets requires either strong modeling assumptions (e.g. similarities among targets) or...
BACKGROUND: Danhong huayu koufuye (DHK) has traditionally been used clinically for a long time in China. This study was to evaluate the effect of DHK in treating deep vein thrombosis (DVT) in rats and explore its possible mechanism.
Journal of bioinformatics and computational biology
Oct 27, 2015
The blood-brain barrier (BBB), a highly selective barrier between central nervous system (CNS) and the blood stream, restricts and regulates the penetration of compounds from the blood into the brain. Drugs that affect the CNS interact with the BBB p...
Journal of chemical information and modeling
Oct 9, 2015
In a search for new anti-HIV-1 chemotypes, we developed a multistep ligand-based virtual screening (VS) protocol combining machine learning (ML) methods with the privileged structures (PS) concept. In its learning step, the VS protocol was based on H...