Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies

By D. T. Stanton, P. Jurs. 1990

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1. Hirotomo Moriwaki
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3. Norihito Kawashita
4. Yu-Shi Tian

Citations in the corpus

• Mordred: a molecular descriptor calculator (2018, background): “…(2D) structures (e.g., Eccentric Connectivity Index [4]) and three-dimensional (3D) structures (e.g., charged partial surface area (CPSA) [5]); and properties based on quantum mechanics (orbital energies of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital…”