G. V. Paolini

TL;DR: A simple empirical scoring function designed to estimate the free energy of binding for aprotein–ligand complex when the 3D structure of the complex is known or can be approximated and it is compared to approaches by other workers.

TL;DR: The utility of QED is extended by applying it to the problem of molecular target druggability assessment by prioritizing a large set of published bioactive compounds and may also capture the abstract notion of aesthetics in medicinal chemistry.

TL;DR: This work presents the global mapping of pharmacological space by the integration of several vast sources of medicinal chemistry structure-activity relationships (SAR) data and demonstrates that probabilistic models can be used to predict pharmacology from a large knowledge base.

TL;DR: The development of the TDR Targets database is discussed, which encompasses extensive genetic, biochemical and pharmacological data related to tropical disease pathogens, as well as computationally predicted druggability for potential targets and compound desirability information, and aims to facilitate the identification and prioritization of candidate drug targets for pathogens.

TL;DR: In this paper, a nonequilibrium molecular-dynamics (MD) study of thermodiffusive cross coupling in an argon-krypton liquid mixture, near the krypton's triple point, was performed.