Estimation of Molecular Linear Free Energy Relation Descriptors Using a Group Contribution Approach

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What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery (2015, background): “The challenge in conducting high throughput screening is ensuring the pace of exploration of search space while keeping high levels of accuracy of calibration models (80).”
Ionic Liquids: Applications and Perspectives (2011, methodology): “…also commercial software packages (Pharma Algorithms, 2006) and several published estimation schemes (Mutelet and Rogalski, 2001; Arey et al., 2005; Platts et al., 1999; Abraham and McGowan, 1987) for calculating the numerical values of solute descriptors from molecular structural information if…”
Passive Permeability and P-Glycoprotein-Mediated Efflux Differentiate Central Nervous System (CNS) and Non-CNS Marketed Drugs (2002, methodology): “Solute McGowan volume (Vx), excess molar refractivity (R2), dipolarity/polarizability ( ), summation of hydrogen bond acidity ( H), and summation of hydrogen bond basicity ( H) were calculated as described by Platts et al. (1999).”
Calculation of molecular lipophilicity: state of the art and comparison of methods on more than 96000 compounds (2009, methodology): “A fragmentalbased approach to calculate these parameters has been developed.(82) The calculated values of Abraham’s descriptors were used(83) to develop a new equation”