Modern drug testing and design includes experimental in vivo and in vitro measurements, combined with in silico computations that enable prediction of the drug candidate’s ADMET (adsorption, distribution, metabolism, elimination and toxicity) properties in the early stages of drug discovery. Recent estimates place the discovery and development cost of a small drug molecule close to US $1.3 bill...

Many chemoinformatics applications, including high-throughput virtual screening, benefit from being able to rapidly predict the physical, chemical, and biological properties of small molecules to screen large repositories and identify suitable candidates. When training sets are available, machine learning methods provide an effective alternative to ab initio methods for these predictions. Here,...

MOTIVATION Inclusion body formation has been a major deterrent for overexpression studies since a large number of proteins form insoluble inclusion bodies when overexpressed in Escherichia coli. The formation of inclusion bodies is known to be an outcome of improper protein folding; thus the composition and arrangement of amino acids in the proteins would be a major influencing factor in decidi...

A series of basic carboxamides of actagardine (1), a lantibiotic possessing good antistreptococcal activity, were synthetized. Some physico-chemical characteristics, in particular charge and lipophilicity, that influence water solubility were determined. The in vitro and in vivo activity was evaluated. The monocarboxamides were generally more active than actagardine against selected Gram-positi...

barium sulfate (barite) is one of the widely used weighting materials in the preparation of drilling fluid for deep oil and gas wells. barite is not soluble in the regular solvents; such as, hydrochloric acid (hcl) and other acids. therefore, in this study, we focused on evaluating the dissolution of the industrial barite particles in different chelating agents. chelating agents; such as, dieth...

The properties of a variety of mouth protectors and sheet materials used to fabricate custom mouth protectors were determined in order to recommend limits for a specification. Hardness, water sorption, water solubility, impact absorption, and tear strength were measured, and limits for these properties were suggested.