Integration of fingerprint-based similarity searching and kernel-based partial least squares analysis to predict inhibitory activity against CSK, HER2, JAK1, JAK2, and JAK3-Reference-Cited by-同舟云学术

Integration of fingerprint-based similarity searching and kernel-based partial least squares analysis to predict inhibitory activity against CSK, HER2, JAK1, JAK2, and JAK3

Published:2023-01-17 Issue: Volume: Page:
ISSN:1381-1991
Container-title:Molecular Diversity
language:en
Short-container-title:Mol Divers

Author:

Deokar Hemantkumar,Deokar Mrunalini,Buolamwini John K.^ORCID

Funder

Health Science Center, University of Tennessee

Rosalind Franklin University of Medicine and Science

Publisher

Springer Science and Business Media LLC

Subject

Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Drug Discovery,Molecular Biology,General Medicine,Information Systems,Catalysis

Link

https://link.springer.com/content/pdf/10.1007/s11030-022-10596-1.pdf

Reference16 articles.

1. Heikamp K, Bajorath J (2013) The future of virtual compound screening. Chem Biol Drug Des 81:33–40. https://doi.org/10.1111/cbdd.12054

2. Walters WP, Stahl MT, Murcko MA (1998) Virtual screening—an overview. Drug Discov Today 3:160–178. https://doi.org/10.1016/S1359-6446(97)01163-X

3. Sheridan RP, Kearsley SK (2002) Why do we need so many chemical similarity search methods? Drug Discov Today 7:903–911. https://doi.org/10.1016/s1359-6446(02)02411-x

4. Willett P (2006) Similarity-based virtual screening using 2D fingerprints. Drug Discov Today 11:1046–1053. https://doi.org/10.1016/j.drudis.2006.10.005

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