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BACKGROUND Pharmacological interactions are useful for understanding ligand binding mechanisms of a therapeutic target. These interactions are often inferred from a set of active compounds that were acquired experimentally. Moreover, most docking programs loosely coupled the stages (binding-site and ligand preparations, virtual screening, and post-screening(More)
INTRODUCTION Prevention of medication errors is a priority for health services worldwide. Pharmacists routinely screen prescriptions for potential problems, including prescribing errors. This study describes prescribing problems reported by community pharmacists and discusses them from an error prevention perspective. METHOD For one month, nine community(More)
OBJECTIVE To investigate the agreement between direct and indirect comparisons of competing healthcare interventions. DESIGN Meta-epidemiological study based on sample of meta-analyses of randomised controlled trials. Data sources Cochrane Database of Systematic Reviews and PubMed. Inclusion criteria Systematic reviews that provided sufficient data for(More)
The protein-ligand interacting mechanism is essential to biological processes and drug discovery. The SiMMap server statistically derives site-moiety map with several anchors, which describe the relationship between the moiety preferences and physico-chemical properties of the binding site, from the interaction profiles between query target protein and its(More)
Members of protein families often share conserved structural subsites for interaction with chemically similar moieties despite low sequence identity. We propose a core site-moiety map of multiple proteins (called CoreSiMMap) to discover inhibitors and mechanisms by profiling subsite-moiety interactions of immense screening compounds. The consensus anchor,(More)
Many virtual screening methods have been developed for identifying single-target inhibitors based on the strategy of "one-disease, one-target, one-drug". The hit rates of these methods are often low because they cannot capture the features that play key roles in the biological functions of the target protein. Furthermore, single-target inhibitors are often(More)
OBJECTIVES Indirect comparison methods have been increasingly used to assess the effectiveness of different interventions comparatively. This study evaluated a Trial Similarity and Evidence Consistency Assessment (TSECA) framework for assessing key assumptions underlying the validity of indirect comparisons. STUDY DESIGN AND SETTING We applied the TSECA(More)
Shikimate kinase (SK), which catalyzes the specific phosphorylation of the 3-hydroxyl group of shikimic acid in the presence of ATP, is the enzyme in the fifth step of the shikimate pathway for biosynthesis of aromatic amino acids. This pathway is present in bacteria, fungi, and plants but absent in mammals and therefore represents an attractive target(More)
BACKGROUND The increasing numbers of 3D compounds and protein complexes stored in databases contribute greatly to current advances in biotechnology, being employed in several pharmaceutical and industrial applications. However, screening and retrieving appropriate candidates as well as handling false positives presents a challenge for all post-screening(More)
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