Jasna Klicic

TL;DR: Glide approximates a complete systematic search of the conformational, orientational, and positional space of the docked ligand to find the best docked pose using a model energy function that combines empirical and force-field-based terms.

TL;DR: In this article, the acidity constant (pKa) of organic compounds is computed via ab initio quantum chemistry and continuum solvation methods. But the intrinsic accuracy of these approaches is quite impressive (errors on the order of a few kcal/mol), it is not quite good enough to achieve the target accuracy that we have set for pKa prediction of 0.5 pKa units.

TL;DR: A novel series of furan-2-ylmethylene thiazolidinediones as selective, ATP-competitive PI3Kgamma inhibitors are disclosed and Compound 26 (AS-252424), a potent and selective small-molecule PI3kgamma inhibitor emerging from these efforts, was further profiled in three different cellular PI 3K assays and shown to be selective for class IB PI2K-mediated cellular effects.

TL;DR: In this paper, a pyrazine derivatives of Formula (I) were used for the treatment and/or prophylaxis of autoimmune disorders and inflammatory diseases, cardiovascular diseases, neurodegenerative diseases, bacterial or viral infections, kidney diseases, platelet aggregation, cancer, transplantation, graft rejection or lung injuries.

TL;DR: In this paper, the activation energy of the 1,3-dipolar addition of phenylazide to 19 different reactants containing a carbon−carbon double bond was calculated using density functional methods and large basis sets.