Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients

Molecular Binding Interactions: Their Estimation and Rationalization in QSARs in Terms of Theoretically Derived Parameters

“…This finding was extended by Ferguson[3] and Collander [4], who showed that such relationships could be expressed quantitatively; but by far the most important and significant advances in the QSAR field were made by Hansch and coworkers [5,6,7,8] when it was demonstrated that the logarithm of the octan-1-ol water partition coefficient could be linearly related to biological activity in many series of compounds using equations of the type:…”

Toshio Fujita, 1929–2017

“…His collaboration with Prof. Corwin Hansch resulted in the publication of seminal papers on the establishment of quantitative analysis of structure-activity relationships of biologically active compounds (quantitative structure-activity relationship, QSAR). 1,2) After his promotion to associate professor of the Pesticide Chemistry Lab of Department of Agricultural Chemistry at Kyoto University in 1965, he expanded his research activities to include quantitative analysis of the structure-activity relationships of a number of various agrochemicals using physicochemical parameters related to free energy. In 1981, he succeeded Prof. Nakajima as the professor of the Pesticide Chemistry Laboratory, which was renamed the Bioregulation Chemistry Laboratory, and further expanded his work to include QSAR and molecular design of a broader range of biologically active compounds, including pharmaceuticals.…”

Self-Repairing Computers

“…The field of chemical informatics, or cheminformatics, has its origins in the 1960's with the development of the first representations of 2D and 3D chemical structures and structure-activity models [9] to relate chemical features to biological activity. Since then the field has increased significantly in terms of scope and techniques.…”