Journal ArticleDOI
A New Substituent Constant, π, Derived from Partition Coefficients
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This article is published in Journal of the American Chemical Society.The article was published on 1964-12-01. It has received 1323 citations till now. The article focuses on the topics: Constant (mathematics) & Substituent.read more
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Journal ArticleDOI
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
Garrett M. Morris,David S. Goodsell,Robert Scott Halliday,Ruth Huey,William E. Hart,Richard K. Belew,Arthur J. Olson +6 more
TL;DR: It is shown that both the traditional and Lamarckian genetic algorithms can handle ligands with more degrees of freedom than the simulated annealing method used in earlier versions of AUTODOCK, and that the Lamarckia genetic algorithm is the most efficient, reliable, and successful of the three.
Journal ArticleDOI
PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
TL;DR: PaDEL‐Descriptor is a software for calculating molecular descriptors and fingerprints, which currently calculates 797 descriptors (663 1D, 2D descriptors, and 134 3D descriptorors) and 10 types of fingerprints.
Book ChapterDOI
The lectins : carbohydrate-binding proteins of plants and animals
TL;DR: This chapter considers only those lectins that have been purified to homogeneity, and studied with regard to their biophysical, biochemical, and carbohydrate-binding specificity.
Journal ArticleDOI
QSAR Modeling: Where have you been? Where are you going to?
Artem Cherkasov,Eugene N. Muratov,Eugene N. Muratov,Denis Fourches,Alexandre Varnek,Igor I. Baskin,Mark T. D. Cronin,John C. Dearden,Paola Gramatica,Yvonne C. Martin,Roberto Todeschini,Viviana Consonni,Victor E. Kuz’min,Richard D. Cramer,Romualdo Benigni,Chihae Yang,James F. Rathman,Lothar Terfloth,Johann Gasteiger,Ann M. Richard,Alexander Tropsha +20 more
TL;DR: In this paper, the authors provide guidelines for QSAR development, validation, and application, which are summarized in best practices for building rigorously validated and externally predictive quantitative structure-activity relationship models.
Journal ArticleDOI
Relationships between lipophilicity and root uptake and translocation of non-ionised chemicals by barley†
TL;DR: In this article, the uptake by roots from solution, and subsequent translocation to shoots in barley, of two series of non-ionised chemicals, O-methylcarbamoyloximes and substituted phenylureas, were measured, Uptake of the chemicals by roots was greater the more lipophilic the chemical, and fell to a lower limiting value for polar chemicals.
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