scholarly journals Informatics‐driven, fragment‐based drug discovery and refinement engine coupled with integrative pharmacology screens effectively prioritizes novel CNS experimental therapeutic selection

2010 ◽  
Vol 24 (S1) ◽  
Author(s):  
Laura K Chico ◽  
D. Martin Watterson
Keyword(s):  
Drug Discovery ◽  
Fragment Based Drug Discovery

scholarly journals Validating Fragment-Based Drug Discovery for Biological RNAs: Lead Fragments Bind and Remodel the TPP Riboswitch Specifically

2014 ◽  
Vol 21 (5) ◽  
pp. 591-595 ◽  
Author(s):  
Katherine Deigan Warner ◽  
Philip Homan ◽  
Kevin M. Weeks ◽  
Alison G. Smith ◽  
Chris Abell ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Fragment Based Drug Discovery

Escape from planarity in fragment-based drug discovery: A physicochemical and 3D property analysis of synthetic 3D fragment libraries

2021 ◽  
Author(s):  
David J. Hamilton ◽  
Tom Dekker ◽  
Hanna F. Klein ◽  
Guido V. Janssen ◽  
Maikel Wijtmans ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Property Analysis ◽  
Fragment Libraries ◽  
Fragment Based Drug Discovery

Screening and identification of Lassa virus endonuclease-targeting inhibitors from a fragment-based drug discovery library

2021 ◽  
pp. 105230
Author(s):  
Xiaohao Lan ◽  
Yueli Zhang ◽  
Xiaoying Jia ◽  
Siqi Dong ◽  
Yang Liu ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Lassa Virus ◽  
Screening And Identification ◽  
Fragment Based Drug Discovery

scholarly journals Fragment Library of Natural Products and Compound Databases for Drug Discovery

Biomolecules ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1518 ◽  
Author(s):  
Ana L. Chávez-Hernández ◽  
Norberto Sánchez-Cruz ◽  
José L. Medina-Franco
Keyword(s):  
Natural Products ◽  
Drug Discovery ◽  
Synthetic Compounds ◽  
Drug Candidates ◽  
Compound Libraries ◽  
Chemical Database ◽  
Fragment Library ◽  
Further Development ◽  
Fragment Libraries ◽  
Fragment Based Drug Discovery

Natural products and semi-synthetic compounds continue to be a significant source of drug candidates for a broad range of diseases, including coronavirus disease 2019 (COVID-19), which is causing the current pandemic. Besides being attractive sources of bioactive compounds for further development or optimization, natural products are excellent substrates of unique substructures for fragment-based drug discovery. To this end, fragment libraries should be incorporated into automated drug design pipelines. However, public fragment libraries based on extensive collections of natural products are still limited. Herein, we report the generation and analysis of a fragment library of natural products derived from a database with more than 400,000 compounds. We also report fragment libraries of a large food chemical database and other compound datasets of interest in drug discovery, including compound libraries relevant for COVID-19 drug discovery. The fragment libraries were characterized in terms of content and diversity.

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