Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR
Author:
Affiliation:
1. Molecular Systems Department, RY50S-100 Merck Research Laboratories, Rahway, New Jersey 07065, and Molecular Systems Department, WP53F-301 Merck Research Laboratories, West Point, Pennsylvania 19486
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/ci049782w
Reference20 articles.
1. Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening
2. The Problem of Overfitting
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