Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR-Reference-Cited by-同舟云学术

Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR

Published:2004-10-07 Issue:6 Volume:44 Page:1912-1928
ISSN:0095-2338
Container-title:Journal of Chemical Information and Computer Sciences
language:en
Short-container-title:J. Chem. Inf. Comput. Sci.

Author:

Sheridan Robert P.¹,Feuston Bradley P.¹,Maiorov Vladimir N.¹,Kearsley Simon K.¹

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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