Virtual compound screening using molecular docking is widely used in the discovery of new lead compounds for drug design. However, this method is not completely reliable and therefore unsatisfactory. In this study, we used massive molecular dynamics simulations of protein-ligand conformations obtained by molecular docking in order to improve the enrichment performance of molecular docking. Our ...

The majority of techniques currently employed to interrogate a biomolecular interaction require some type of radio- or enzymatic- or fluorescent-labelling to report the binding event. However, there is an increasing awareness of novel techniques that do not require labelling of the ligand or the receptor, and that allow virtually any complex to be screened with minimal assay development. This r...

Specific molecular interactions between bio-molecules form the basis for nearly all biochemical processes in living cells [1]. The bonding between a protein and a ligand, between complementary DNA single strands, between enzymes and their substrates, or between a receptor and its stimulus are all based on specific molecular interactions. The detection and analysis of these interactions are nece...

Background & objective: A cross-sectional study was conducted to determine the prevalence of Plasmodium infections among migrant workers in Thailand. Methods: A total of 241 migrants at Kanchanaburi, Pathumthani and Nakornpathom provinces of Thailand were recruited in our surveillance. Blood samples were examined for human malaria parasites by using microscopy and semi-nested multiplex PCR (SnM...

An improved model of the screening effect is suggested. Mutual ≪shielding≫ of chromophores from light due to competition for the incident photon can take place in molecular aggregates and macromolecules. From a common point of view, it could be interpreted as in ≪interaction≫ of the absorption dipol moment transitions. Screening leads to a decrease in the extinction coefficient. The largest dec...

Loss-of-function screening by CRISPR/Cas9 gene knockout with pooled, lentiviral guide libraries is a widely applicable method for systematic identification of genes contributing to diverse cellular phenotypes. Here, Random Sequence Labels (RSLs) are incorporated into the guide library, which act as unique molecular identifiers (UMIs) to allow massively parallel lineage tracing and lineage dropo...

In order to screen the strains with Potassium and phosphorus-releasing bacteria from soil, potassium-dissolving medium was used for preliminary screening, transparent circle method re-screening. The content of soluble potassium determined by sodium tetraphenylborate method, phosphorus anticolorimetric molybdenum antimony. were identified morphological, biochemical molecular biology. results sho...

Large purchasable screening libraries of small molecules afforded by commercial vendors are indispensable sources for virtual screening (VS). Selecting an optimal screening library for a specific VS campaign is quite important to improve the success rates and avoid wasting resources in later experimental phases. Analysis of the structural features and molecular diversity for different screening...

BACKGROUND Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and properties. We investigate a spherical harmonics descriptor for shape-based virtual screening. METHODOLOGY/PRINCIPAL FINDINGS We introduce and valid...