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Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
Published on: March 3, 2021
Identification and selection of "privileged fragments" suitable for primary screening
Eleonora Gianti1, Luca Sartori
1Computational Sciences Group, Department of Chemistry (Congenia s.r.l.), Genextra S.p.A., Milan MI 20100, Italy.
Journal of Chemical Information and Modeling
|November 11, 2008
Summary
This study introduces a fast strategy to identify "privileged fragments" from drug databases for fragment-based screening (FBS). This approach streamlines the discovery of high-quality protein binders, improving drug development efficiency.
Area of Science:
- Medicinal Chemistry
- Computational Chemistry
- Drug Discovery
Background:
- Fragment-based screening (FBS) identifies low-affinity protein binders using small molecule libraries.
- Analyzing and selecting suitable fragments for FBS is time-consuming due to large compound numbers and complex criteria.
Purpose of the Study:
- To propose an efficient strategy for identifying substructures from known drug databases.
- To generate libraries of
- privileged fragments
- serving as templates for high-quality hit identification in drug discovery.
Main Methods:
- Integrated Pipeline Pilot software with user-defined molecular files containing substructure query features.
- Developed a method to identify and select privileged fragment templates from existing drug compound databases.
Main Results:
- The proposed strategy effectively identifies substructures suitable for generating privileged fragment libraries.
- The method is rapid, user-friendly, and adaptable for iterative application across diverse druglike compound sources.
Conclusions:
- This strategy significantly accelerates the identification of high-quality screening fragments.
- It offers a practical approach to enhance the efficiency of fragment-based drug discovery pipelines.
