Predicting pKa by Molecular Tree Structured Fingerprints and PLS
Author:
Affiliation:
1. Tripos, Inc., 1699 S. Hanley Road, St. Louis, Missouri 63144
Publisher
American Chemical Society (ACS)
Subject
Computational Theory and Mathematics,Computer Science Applications,Information Systems,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/ci020386s
Reference30 articles.
1. Prediction of Distribution Coefficient from Structure. 1. Estimation Method
2. Prediction of Distribution Coefficient from Structure. 2. Validation of Prolog D, an Expert system
3. Ab Initio Quantum Chemical Studies of the pKa's of Hydroxybenzoic Acids in Aqueous Solution with Special Reference to the Hydrophobicity of Hydroxybenzoates and Their Binding to Surfactants
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