Eugene M. Fluder

TL;DR: The causal network structure is a useful predictor of response to gene perturbations and presents a framework to test models of disease mechanisms underlying LOAD.

TL;DR: Alternative forms of the atom pair and topological torsion descriptors that use physiochemical atom types based on binding property class, atomic log P contribution, and partial atomic charges are described.

TL;DR: In this article, an extension of the vector space model for computing chemical similarity using textual and chemical descriptors is described, which uses a chemical and/or textual description of a molecule/chemical and a decomposes a molecular/chemical descriptor matrix by a suitable technique such as singular value decomposition to create a low dimensional representation of the original descriptor space.

TL;DR: In this article, the effects of geometry optimization, polarization functions, correlation energy, and zero-point vibration energy are combined, and the following theoretical estimates are obtained: formimidic acid is 12 kcal/mol less stable than formamide, 2-pyridone is 0.3 kcal/m more stable than 2-hydroxypyridine and 4-hydroxyypyridine is 2.4 kcal/nm more stable.

TL;DR: Some simple protocols are shown that, if used with a standard topological similarity search method, are sufficient to select nonpeptide actives given a peptide probe.