Automated Virtual Screening.

Computational methods in modern drug discovery have become ubiquitous, with methods that cover most of the discovery stages: from hit finding and lead identification to lead optimization. The overall aim of these computational methods is to obtain a more efficient discovery process, by reducing the number of "wet" experiments required to produce therapeutics that have higher probability of succeeding in clinical development and subsequently benefitting end patients by developing highly effective therapeutics having minimal side effects. Virtual Screening is usually applied at the early stage of drug discovery, looking to find chemical matter having desired properties, such as molecular shape, electrostatics, and pharmacophores at desired three-dimensional positions.

A combination of additives can synergically decrease acrylamide content in gingerbread without compromising sensory quality.

Background: The present study tested whether replacement of the leavening agent ammonium carbonate by sodium hydrogen carbonate in combination with calcium cation and acidifying agent will synergically decrease acrylamide (AA) content in gingerbread.

Results: The type of leavening agent and the presence of Ca and citric acid accounted for 33.6%, 13.

Association of trace elements with colloidal fractions in leachates from closed and active municipal solid waste landfills.

Leachates from two Czech municipal solid waste (MSW) landfills (closed site and active site) were size-fractionated using the cascade frontal filtration/ultrafiltration procedure with filter cut-offs of 3 μm, 0.8 μm, 0.45 μm, 0.

Chemical Descriptors Library (CDL): a generic, open source software library for chemical informatics.

In this article the Chemical Descriptors Library (CDL), a generic, open source software library for chemical informatics is introduced. The library is written using standard-compliant C++ programming language. The CDL provides a generic interface for traversing the structure of a molecular graph and accessing its properties.