Alexander Tropsha

TL;DR: This research presents a novel probabilistic procedure called QSAR without borders, which can be used to assess the severity of the impact of natural disasters on the response of the immune system.

TL;DR: The cheminformatics investigation of diverse drugs with known FGT penetration using cluster analysis and quantitative structure-activity relationships (QSAR) modeling is described to support the findings by correctly predicting the penetration class of rilpivirine and dolutegravir.

TL;DR: In this chapter, recent trends emphasizing the need for both careful curation of experimental data prior to model development and rigorous model validation are investigated and recent approaches to chemical toxicity prediction that employ both chemical descriptors and in vitro screening data for developing novel hybrid chemical/biological models are being reviewed.

TL;DR: A novel automated protein structure-based function prediction method using libraries of local residue packing patterns that are common to most proteins in a known functional family to assign a new structure to a specific functional family in cases where sequence alignments, sequence patterns, structural superposition and active site templates fail to provide accurate annotation.

TL;DR: Consequences of disrupting the function of malate synthase (MS) and isocitrate lyase (ICL) during aerobic and hypoxic non-replicating persistence (NRP) growth are explored by using the SCB method to identify small molecules that inhibit the function, and simulating the metabolic consequence of the disruption.