Quantitative Structure–Activity/Property Relationships: The Ubiquitous Links between Cause and Effect

Abstract

Current literature demonstrates that almost every area of chemical and life sciences, as well as technology utilizes quantitative structure‐activity/property relationships (QSAR/QSPR) to accelerate development and increase efficiency. The designs of pharmaceuticals, agrichemicals, and consumer products as well as the assessment of their toxicity and environmental impact have become major areas of application QSAR/QSPR; the methods of which also penetrate into relatively new applications such as materials science and nanotechnology. In terms of methodology development the new trend is the integration of QSAR/QSPR with adjacent computational methods such as virtual screening and molecular dynamics. Such synergy offers unique opportunities and heralds a new era of computer‐aided molecular design.

Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective

“…This approach, called Quantitative Structure-Property Relationships (QSPR), is well known and extensively applied in the area of drug discovery, and chemical toxicology modeling. However, its application in the field of material design is only recently being explored [17][18][19].…”

Long‐Range Chemical Ligation from N→N Acyl Migrations in Tryptophan Peptides via Cyclic Transition States of 10‐ to 18‐Members

“…The calculated data with steric energy and heat of formation for all twenty‐four compounds 9 a to 20 c (including Leu/Val‐containing isopeptides, which were used for prediction purposes) are given in Table S2 in the Supporting Information. We extended our studies by using the data in Table 5 to design a predictive model with statistical techniques to correlate the relative abundance (ligated product %) with the quantitative structure–activity/property relationship (QSAR/QSPR) 45. The genetic algorithm linear regression method was performed by using QSARINS software,46 which establishes a correlation between the dependent variable (property/response is the relative abundance of the ligated peptide) and the independent variables (molecular descriptors or factors).…”

Stability of Amyloid Oligomers

“…While the in vitro fibrils show polymorphism, the fibril from patients is not polymorphic (Lu et al, 2013). These novel structural data will open new avenues for a structure-based design of diagnostic imaging agents and aggregation inhibiting drugs (Aguzzi & Gitler, 2013;Lu et al, 2013) and will certainly initiate future computer-aided design of drugs by combining techniques such as QSAR, docking with molecular dynamic simulations (Alonso, Bliznyuk, & Gready, 2006;Berhanu, Pillai, Oliferenko, & Katritzky, 2012). Such combinations have already been proved to reduce the costs and to increase the speed of drug discovery, and their importance will only grow further in future (Sliwoski, Kothiwale, Meiler, & Lowe, 2014).…”